#------------------------------------------------------------------------------
#$Date: 2024-10-01 05:26:54 +0300 (Tue, 01 Oct 2024) $
#$Revision: 294954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572725
loop_
_publ_author_name
'Liu, Huizi'
'Fan, Changzeng'
'Wen, Bin'
'Zhang, Lifeng'
_publ_section_title
;
Ti4Fe2C0.82O0.18
;
_journal_coeditor_code WM5714
_journal_issue 9
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624008903
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac 'Ti4 Fe2 C0.82 O0.18'
_chemical_formula_sum 'C0.82 Fe2 O0.18 Ti4'
_chemical_formula_weight 316.02
_chemical_name_systematic
;
Tetratitanium diiron carbide oxide
;
_space_group_crystal_system cubic
_space_group_IT_number 227
_space_group_name_Hall '-F 4vw 2vw 3'
_space_group_name_H-M_alt 'F d -3 m :2'
_audit_creation_method SHELXL-2017/1
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 11.323(4)
_cell_length_b 11.323(4)
_cell_length_c 11.323(4)
_cell_measurement_reflns_used 1378
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 26.69
_cell_measurement_theta_min 3.12
_cell_volume 1451.7(9)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1554
_diffrn_reflns_av_unetI/netI 0.0290
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 5363
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.192
_diffrn_reflns_theta_min 3.116
_exptl_absorpt_coefficient_mu 15.911
_exptl_absorpt_correction_T_max 0.7455
_exptl_absorpt_correction_T_min 0.4287
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour gray
_exptl_crystal_density_diffrn 5.784
_exptl_crystal_description lump
_exptl_crystal_F_000 2342
_exptl_crystal_size_max 0.10
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.577
_refine_diff_density_min -0.832
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.142
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 13
_refine_ls_number_reflns 102
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.142
_refine_ls_R_factor_all 0.0399
_refine_ls_R_factor_gt 0.0218
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0069P)^2^+29.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0371
_refine_ls_wR_factor_ref 0.0399
_reflns_number_gt 82
_reflns_number_total 102
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5714.cif
_cod_data_source_block I
_cod_original_cell_volume 1451.6(3)
_cod_original_sg_symbol_H-M 'F d -3 m'
_cod_original_formula_sum 'Ti4 Fe2 C0.82 O0.18'
_cod_database_code 1572725
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-1 -1 -1 25.08 2.15
-1 -1 1 27.77 2.66
-1 -1 1 27.41 2.72
-1 1 -1 25.67 2.15
-1 1 -1 25.45 2.24
-1 1 -1 26.69 2.44
-1 1 1 23.76 2.79
-1 1 1 24.50 3.36
-1 1 1 29.06 2.91
1 -1 -1 26.37 2.87
1 -1 -1 21.98 3.14
1 -1 -1 27.55 3.01
1 -1 1 27.67 2.33
1 1 -1 27.09 2.40
1 1 -1 23.16 2.78
1 1 -1 20.89 2.55
1 1 1 23.82 2.20
1 1 1 24.42 2.33
-2 0 0 0.66 0.89
-2 0 0 0.90 0.91
-2 0 0 0.28 1.12
0 -2 0 -0.35 0.61
0 -2 0 -0.35 0.66
0 -2 0 0.07 1.04
0 0 -2 0.15 0.95
0 0 -2 -0.01 1.02
0 0 -2 0.33 0.87
0 0 2 0.93 1.00
0 0 2 1.32 1.24
0 0 2 -0.15 0.94
0 2 0 0.02 0.64
0 2 0 0.66 0.81
0 2 0 -0.51 0.71
0 2 0 -0.59 1.23
2 0 0 0.99 0.90
2 0 0 0.75 1.05
2 0 0 -0.53 1.06
-2 -2 0 3.10 1.10
-2 -2 0 1.82 1.19
-2 -2 0 2.55 1.47
-2 0 -2 2.16 1.36
-2 0 -2 0.55 1.37
-2 0 2 2.62 2.24
-2 0 2 1.18 2.44
-2 0 2 0.93 1.38
-2 2 0 2.86 1.38
-2 2 0 0.47 1.45
-2 2 0 3.59 1.87
0 -2 -2 1.58 1.62
0 -2 -2 1.33 1.77
0 -2 -2 4.22 1.50
0 -2 2 0.28 0.79
0 -2 2 1.06 1.23
0 -2 2 4.16 2.14
0 2 -2 1.26 1.08
0 2 -2 4.47 1.29
0 2 -2 0.68 2.04
0 2 2 3.58 1.60
0 2 2 6.02 2.13
0 2 2 0.87 1.24
2 -2 0 1.49 1.39
2 -2 0 1.74 1.47
2 -2 0 2.15 1.70
2 0 -2 3.24 2.30
2 0 -2 3.82 2.54
2 0 -2 3.43 1.75
2 0 2 3.15 1.32
2 0 2 3.97 1.68
2 2 0 2.38 1.14
2 2 0 1.85 1.12
2 2 0 3.03 0.89
-2 -2 -2 19.15 2.81
-2 -2 -2 17.67 2.84
-2 -2 2 19.26 3.19
-2 -2 2 23.37 3.23
-2 -2 2 24.40 3.98
-2 2 -2 22.20 2.92
-2 2 -2 21.63 2.96
-2 2 -2 22.42 3.32
-2 2 2 17.50 3.72
-2 2 2 16.65 4.37
-2 2 2 23.46 3.97
2 -2 -2 16.95 3.53
2 -2 -2 22.06 4.75
2 -2 -2 18.44 3.86
2 -2 2 19.69 2.66
2 -2 2 19.62 2.87
2 2 -2 20.40 2.90
2 2 -2 20.64 3.91
2 2 -2 21.09 3.56
2 2 2 13.45 2.45
2 2 2 21.02 3.41
-3 -1 -1 4.68 1.75
-3 -1 -1 3.05 1.88
-3 -1 -1 3.12 1.47
-3 -1 1 3.13 1.76
-3 -1 1 0.20 1.69
-3 -1 1 0.69 1.40
-3 1 -1 0.96 1.68
-3 1 -1 2.31 1.62
-3 1 -1 1.24 1.72
-3 1 1 0.91 1.73
-3 1 1 4.35 2.28
-3 1 1 0.39 2.14
-1 -3 -1 1.94 1.24
-1 -3 -1 0.31 1.25
-1 -3 -1 2.23 0.97
-1 -3 -1 2.12 1.35
-1 -3 1 2.98 0.83
-1 -3 1 4.81 2.26
-1 -1 -3 0.76 1.80
-1 -1 -3 2.35 2.05
-1 -1 -3 1.12 1.18
-1 -1 3 3.20 1.86
-1 -1 3 3.46 2.18
-1 -1 3 -1.09 1.67
-1 1 -3 2.14 1.63
-1 1 -3 -0.63 1.67
-1 1 -3 -1.51 2.06
-1 1 3 5.73 2.64
-1 1 3 -0.33 2.86
-1 1 3 0.17 1.62
-1 1 3 3.06 1.57
-1 3 -1 1.73 1.11
-1 3 -1 1.81 1.00
-1 3 -1 4.89 1.68
-1 3 -1 1.39 2.91
-1 3 1 1.85 2.07
-1 3 1 2.18 2.45
-1 3 1 -0.44 1.94
1 -3 -1 1.37 2.00
1 -3 -1 2.28 2.37
1 -3 -1 1.91 1.97
1 -3 1 4.63 1.18
1 -1 -3 0.29 2.39
1 -1 -3 6.21 3.48
1 -1 -3 2.26 1.62
1 -1 3 3.25 1.49
1 -1 3 0.52 1.90
1 1 -3 0.91 2.22
1 1 -3 0.00 2.16
1 1 -3 4.53 2.24
1 1 3 4.48 2.12
1 1 3 4.45 2.31
1 3 -1 2.22 0.51
1 3 -1 1.36 0.73
1 3 -1 1.88 2.15
1 3 1 1.40 1.19
1 3 1 0.73 1.46
1 3 1 2.92 1.25
1 3 1 2.40 1.40
3 -1 -1 3.56 1.82
3 -1 -1 4.15 2.23
3 -1 -1 4.21 2.83
3 -1 1 1.36 1.87
3 -1 1 1.83 1.74
3 -1 1 4.71 1.76
3 1 -1 -1.26 1.53
3 1 -1 2.63 1.99
3 1 -1 1.53 1.76
3 1 1 1.65 1.61
3 1 1 4.75 1.90
3 1 1 1.86 1.05
-3 -3 -1 18.11 2.88
-3 -3 -1 19.13 3.01
-3 -3 -1 19.79 3.31
-3 -3 1 20.41 2.88
-3 -3 1 29.24 4.64
-3 -1 -3 19.55 3.49
-3 -1 -3 20.08 3.60
-3 -1 3 23.25 4.30
-3 -1 3 22.64 4.88
-3 -1 3 15.67 3.18
-3 -1 3 13.96 4.60
-3 1 -3 16.79 3.47
-3 1 -3 24.09 3.45
-3 1 3 21.77 4.89
-3 1 3 19.98 5.02
-3 3 -1 17.51 3.16
-3 3 -1 15.47 3.10
-3 3 1 24.90 4.75
-1 -3 -3 23.12 3.57
-1 -3 -3 20.33 3.85
-1 -3 -3 25.01 3.43
-1 -3 3 19.20 2.60
-1 -3 3 14.06 3.24
-1 3 -3 27.78 3.40
-1 3 -3 26.04 3.36
-1 3 -3 31.84 6.01
-1 3 3 13.81 4.24
-1 3 3 16.52 3.24
1 -3 -3 13.83 3.69
1 -3 -3 19.93 4.92
1 -3 -3 24.85 4.15
1 -3 3 25.49 3.06
1 -3 3 20.87 3.59
1 3 -3 22.45 3.57
1 3 -3 18.18 3.00
1 3 -3 25.38 4.85
1 3 3 23.08 4.15
1 3 3 22.32 2.80
3 -3 -1 20.70 3.95
3 -3 -1 19.09 4.24
3 -3 -1 22.82 4.52
3 -3 1 26.09 3.50
3 -3 1 17.50 3.14
3 -3 1 24.73 3.84
3 -1 -3 21.43 4.51
3 -1 -3 29.26 6.04
3 -1 -3 13.79 3.52
3 -1 3 18.29 3.15
3 -1 3 18.65 3.63
3 1 -3 14.75 4.29
3 1 -3 14.40 3.20
3 1 3 20.63 4.17
3 3 -1 25.20 3.05
3 3 -1 26.54 3.42
3 3 -1 21.77 2.83
3 3 -1 23.77 4.52
3 3 1 19.77 2.98
3 3 1 21.06 3.33
-3 -3 -3 776.76 47.59
-3 -3 -3 808.57 48.10
-3 -3 -3 836.78 46.21
-3 -3 3 816.28 48.10
-3 -3 3 804.97 47.76
-3 -3 3 805.82 49.09
-3 3 -3 803.96 47.57
-3 3 -3 803.84 47.62
-3 3 -3 800.34 48.16
-3 3 3 846.95 49.58
-3 3 3 759.38 49.81
-3 3 3 869.69 49.45
3 -3 -3 894.90 49.56
3 -3 -3 903.13 50.90
3 -3 -3 686.58 49.06
3 -3 3 779.92 47.44
3 -3 3 803.25 47.89
3 3 -3 820.53 47.54
3 3 -3 748.46 49.17
3 3 -3 792.34 47.77
3 3 -3 794.81 48.97
3 3 3 806.71 47.80
3 3 3 823.62 48.38
-4 0 0 32.08 4.20
-4 0 0 28.78 4.00
-4 0 0 24.34 4.12
0 -4 0 30.40 2.95
0 -4 0 27.48 3.23
0 -4 0 25.96 3.58
0 0 -4 32.67 4.31
0 0 -4 34.38 5.01
0 0 -4 28.81 4.00
0 0 4 25.23 3.86
0 0 4 32.93 5.01
0 0 4 36.74 4.24
0 4 0 28.73 2.80
0 4 0 27.26 3.16
0 4 0 34.56 3.80
0 4 0 42.45 5.72
4 0 0 23.84 3.61
4 0 0 33.02 4.34
4 0 0 26.06 3.91
-4 0 -2 0.36 2.03
-4 0 -2 1.18 2.36
-4 0 -2 2.39 1.96
-4 0 2 1.19 2.79
-4 0 2 1.75 3.01
-4 0 2 -1.47 2.26
-2 -4 0 0.11 1.16
-2 -4 0 1.53 2.31
-2 4 0 -0.23 1.75
-2 4 0 0.75 2.12
-2 4 0 1.19 2.46
0 -2 -4 -5.10 2.57
0 -2 -4 3.51 3.56
0 -2 -4 0.48 1.87
0 -2 4 1.54 1.78
0 -2 4 3.39 2.68
0 -2 4 -1.82 2.75
0 2 -4 -0.10 2.12
0 2 -4 3.20 2.73
0 2 -4 0.14 3.00
0 2 4 -0.19 1.44
2 -4 0 -2.91 1.75
2 -4 0 3.11 2.15
2 -4 0 0.17 2.32
2 4 0 -0.80 1.24
2 4 0 1.25 2.61
4 0 -2 1.21 3.11
4 0 -2 3.10 3.15
4 0 2 0.13 2.23
4 0 2 4.77 2.80
4 0 2 0.28 1.61
-4 -2 0 0.15 1.95
-4 -2 0 2.56 2.21
-4 -2 0 0.45 1.49
-4 2 0 -1.29 2.39
-4 2 0 -0.89 2.52
-2 0 -4 -2.57 2.03
-2 0 -4 1.22 2.57
-2 0 4 -2.57 3.11
-2 0 4 1.60 3.91
-2 0 4 -0.07 2.54
0 -4 -2 3.60 2.14
0 -4 -2 -3.00 2.32
0 -4 -2 0.74 2.08
0 -4 2 -0.24 0.91
0 -4 2 0.63 1.30
0 4 -2 -0.74 1.07
0 4 -2 -0.37 0.91
0 4 -2 -5.64 3.39
0 4 2 -0.79 2.03
0 4 2 1.12 2.62
0 4 2 -0.04 2.16
0 4 2 -0.19 2.39
2 0 -4 -1.01 3.14
2 0 -4 -1.33 4.51
2 0 -4 0.51 2.23
2 0 4 -0.48 2.13
2 0 4 5.24 2.92
4 -2 0 -0.10 2.22
4 -2 0 -2.42 2.26
4 -2 0 -2.08 2.52
4 2 0 1.45 2.15
4 2 0 1.15 2.03
-4 -2 -2 195.62 14.70
-4 -2 -2 229.01 15.43
-4 -2 -2 224.42 14.32
-4 -2 2 236.90 15.62
-4 -2 2 219.98 15.19
-4 -2 2 235.76 15.12
-4 -2 2 226.05 16.37
-4 2 -2 214.62 15.84
-4 2 -2 230.44 15.29
-4 2 -2 236.46 15.73
-4 2 2 206.50 16.00
-4 2 2 237.57 17.27
-4 2 2 230.90 17.12
-2 -4 -2 226.61 14.75
-2 -4 -2 218.26 14.98
-2 -4 -2 248.48 13.55
-2 -4 -2 223.79 14.29
-2 -4 2 225.34 14.12
-2 -4 2 233.69 13.77
-2 -4 2 241.04 16.38
-2 -2 -4 238.01 15.51
-2 -2 -4 234.66 15.96
-2 -2 -4 242.77 13.97
-2 -2 4 223.60 15.55
-2 -2 4 219.60 16.68
-2 -2 4 213.92 16.22
-2 2 -4 245.83 15.27
-2 2 -4 235.41 15.52
-2 2 -4 231.72 16.81
-2 2 4 232.56 17.23
-2 2 4 219.11 17.55
-2 2 4 230.36 15.98
-2 4 -2 234.98 14.36
-2 4 -2 238.00 14.47
-2 4 -2 237.78 15.65
-2 4 2 230.25 16.39
-2 4 2 256.10 17.33
2 -4 -2 217.84 15.89
2 -4 -2 224.40 16.91
2 -4 -2 235.99 16.50
2 -4 2 250.54 14.68
2 -4 2 252.17 14.44
2 -2 -4 219.71 16.98
2 -2 -4 186.50 19.04
2 -2 -4 237.59 16.20
2 -2 4 238.33 15.06
2 -2 4 237.75 15.79
2 2 -4 200.49 16.30
2 2 -4 223.10 16.57
2 2 -4 214.36 15.92
2 2 4 242.12 15.67
2 2 4 238.09 16.48
2 4 -2 234.64 13.70
2 4 -2 219.96 14.39
2 4 -2 224.08 16.19
2 4 2 217.96 15.25
2 4 2 232.20 13.49
4 -2 -2 225.58 16.03
4 -2 -2 227.32 17.31
4 -2 -2 182.42 16.64
4 -2 2 216.74 15.31
4 -2 2 234.05 15.49
4 2 -2 229.92 15.05
4 2 -2 228.78 16.46
4 2 2 227.42 15.35
4 2 2 223.09 15.36
-4 -4 0 612.90 36.07
-4 -4 0 629.28 36.33
-4 -4 0 578.04 37.42
-4 0 -4 608.69 37.10
-4 0 -4 604.48 37.46
-4 0 -4 595.04 37.59
-4 0 4 584.45 40.39
-4 0 4 579.46 39.22
-4 0 4 647.61 37.95
-4 0 4 650.94 38.64
-4 4 0 604.55 36.92
-4 4 0 639.76 37.57
-4 4 0 556.98 38.27
0 -4 -4 626.84 37.54
0 -4 -4 600.01 38.43
0 -4 -4 621.53 38.30
0 -4 4 617.58 35.96
0 -4 4 595.57 36.64
0 -4 4 597.48 38.33
0 4 -4 628.46 36.61
0 4 -4 616.15 36.29
0 4 -4 595.97 38.71
0 4 4 608.69 37.63
0 4 4 626.66 38.34
0 4 4 639.07 36.96
4 -4 0 632.69 37.10
4 -4 0 610.97 37.25
4 -4 0 634.40 38.05
4 0 -4 579.05 38.79
4 0 -4 559.53 39.87
4 0 -4 623.29 38.04
4 0 4 625.63 37.29
4 0 4 596.45 37.75
4 4 0 591.93 36.21
4 4 0 637.29 36.50
4 4 0 606.92 35.61
-4 -4 -2 141.72 10.75
-4 -4 -2 148.72 11.28
-4 -4 -2 150.47 11.05
-4 -4 2 152.29 11.26
-4 -4 2 148.31 10.28
-4 -4 2 139.98 12.50
-4 -2 -4 166.29 11.81
-4 -2 -4 182.22 12.80
-4 -2 4 158.21 13.13
-4 -2 4 145.64 12.91
-4 -2 4 159.34 13.41
-4 2 -4 143.95 11.40
-4 2 -4 144.59 11.51
-4 2 -4 147.89 11.58
-4 2 4 158.52 13.54
-4 2 4 139.84 15.43
-4 2 4 148.80 13.04
-4 4 -2 161.93 11.71
-4 4 -2 146.96 11.13
-4 4 -2 147.87 12.36
-4 4 2 134.02 12.22
-4 4 2 144.31 14.09
-4 4 2 146.48 13.87
-2 -4 -4 158.23 11.69
-2 -4 -4 151.70 12.33
-2 -4 -4 155.39 10.50
-2 -4 4 148.73 10.45
-2 -4 4 161.81 12.17
-2 -4 4 158.58 13.30
-2 4 -4 143.23 10.85
-2 4 -4 149.29 10.78
-2 4 -4 152.62 14.91
-2 4 4 145.71 13.68
-2 4 4 158.31 14.66
-2 4 4 151.05 12.77
2 -4 -4 142.64 13.31
2 -4 -4 136.35 15.38
2 -4 -4 150.17 13.26
2 -4 4 144.22 10.52
2 -4 4 146.12 11.33
2 4 -4 129.34 11.80
2 4 -4 164.41 11.48
2 4 -4 154.35 13.49
2 4 4 148.61 11.69
2 4 4 157.12 12.85
4 -4 -2 157.81 12.89
4 -4 -2 152.42 13.70
4 -4 -2 148.64 13.64
4 -4 2 155.30 11.67
4 -4 2 142.38 11.01
4 -4 2 146.10 12.20
4 -2 -4 141.60 14.14
4 -2 -4 150.05 14.94
4 -2 -4 137.81 13.18
4 -2 4 157.74 12.65
4 2 -4 147.08 12.77
4 2 -4 138.42 14.66
4 2 -4 161.90 12.24
4 2 4 163.01 11.59
4 2 4 185.65 12.79
4 4 -2 138.85 10.40
4 4 -2 133.51 12.33
4 4 -2 131.68 11.73
4 4 -2 152.93 13.28
4 4 2 151.26 11.04
4 4 2 152.24 11.59
-4 -4 -4 103.26 10.34
-4 -4 -4 129.64 12.30
-4 -4 -4 119.62 7.87
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2 8 -10 13.82 8.89
-8 10 2 32.80 15.91
-10 8 -2 25.22 14.40
-2 -10 8 23.52 14.70
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-10 -8 -2 24.88 12.72
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-10 -2 8 40.21 15.77
10 -8 2 26.34 14.18
8 -10 -2 41.05 18.14
8 -2 10 29.60 12.99
-2 -8 10 28.11 17.54
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-10 2 -8 12.27 14.24
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-10 8 2 -5.54 16.94
-10 8 2 40.74 17.11
-8 -2 -10 26.22 17.74
-10 -2 8 49.94 16.83
-2 10 8 26.94 17.70
-2 -10 -8 68.89 18.22
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-8 -2 -10 81.55 15.31
-10 -8 -2 24.09 11.66
2 -8 -10 25.19 23.78
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-8 -10 2 23.39 14.70
-8 10 -2 20.37 13.23
-2 8 -10 30.25 10.17
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-4 10 -8 49.23 16.86
8 -4 -10 13.22 30.13
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-8 -4 10 2.25 17.07
-10 8 -4 21.43 14.89
-8 10 4 12.03 17.00
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8 -10 4 21.24 15.67
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-10 8 -4 5.07 17.69
-10 -8 4 32.71 15.97
4 -10 -8 89.35 22.80
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10 -4 8 64.76 17.76
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-10 4 8 53.64 18.69
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-8 -4 10 13.39 16.82
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-4 8 10 26.97 16.45
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-8 -4 -10 75.43 16.07
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-4 -8 10 24.90 16.85
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-4 8 -10 65.86 16.98
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8 -4 10 68.68 15.33
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-10 -4 8 44.53 18.77
-10 4 -8 32.84 14.51
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-10 -8 -4 24.69 13.30
-10 -8 -4 37.74 12.97
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-8 10 6 1.58 18.02
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-6 8 10 31.00 18.08
-6 8 10 39.02 17.37
-8 -6 10 8.84 17.49
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-10 -6 -8 19.50 14.90
-10 -8 6 -7.68 16.94
-10 8 -6 12.57 14.56
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-10 8 -6 40.22 19.24
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-10 6 -8 3.34 17.48
-8 10 -6 5.38 17.77
-10 -6 8 39.66 18.41
-10 8 6 -0.97 16.66
-8 -6 -10 17.09 28.91
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-6 8 -10 -0.81 15.52
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-8 6 10 39.60 18.77
-8 6 10 24.55 16.96
8 -10 -6 31.45 24.00
-10 -8 -6 15.61 15.81
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-6 10 8 6.08 18.39
-6 -8 10 4.31 17.02
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-8 10 -6 25.19 13.62
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10 -8 6 19.37 16.62
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-10 0 -10 215.49 27.47
-10 0 10 152.90 28.91
-10 0 10 145.76 26.39
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-10 10 0 151.55 29.31
0 -10 -10 240.71 34.07
0 10 -10 196.81 18.48
0 10 10 188.40 32.24
10 -10 0 220.10 29.92
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-10 -2 10 -26.89 17.34
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10 -10 -2 -1.90 23.05
10 -2 -10 -7.17 34.68
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-11 -1 -1 13.56 9.75
-11 -1 1 9.49 9.17
-11 -1 1 13.10 8.75
-11 1 -1 13.39 9.46
-11 1 -1 17.59 11.97
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-1 -1 -11 17.19 13.15
-1 -1 -11 9.94 8.37
-1 -1 11 0.30 8.86
-1 -1 11 5.17 10.30
-1 1 -11 10.40 11.49
-1 1 -11 -2.39 10.37
-1 1 11 19.87 10.69
-1 1 11 14.68 10.53
-1 11 -1 23.42 9.42
-1 11 1 3.13 4.63
-1 11 1 17.02 10.91
-1 11 1 63.72 21.21
1 -11 -1 1.85 5.06
1 -11 -1 1.73 6.61
1 -1 -11 25.40 16.13
1 -1 11 8.71 8.87
1 1 -11 -7.61 16.49
1 1 -11 -3.78 14.59
1 1 11 24.87 10.60
1 11 -1 8.11 7.40
1 11 1 2.91 7.96
1 11 1 27.37 16.55
11 -1 -1 31.18 13.86
11 -1 1 11.60 11.69
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11 1 1 -4.86 11.77
11 1 1 -1.58 8.23
-11 -1 -3 -0.75 10.01
-11 -1 -3 0.71 12.34
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1 3 -11 -1.96 15.14
1 3 -11 13.65 12.80
1 -11 -3 33.01 9.56
1 -11 -3 -0.64 8.75
-11 1 3 3.14 11.41
-11 1 3 11.58 10.67
1 11 3 10.45 6.16
1 11 3 3.54 8.74
1 11 3 5.43 7.72
1 11 3 19.45 12.71
3 -1 -11 -6.13 20.34
-1 11 -3 -9.66 9.21
-3 11 1 12.54 7.41
-3 11 1 9.92 12.79
-1 -3 -11 -11.04 16.04
11 -3 -1 -6.79 11.87
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-3 1 -11 -3.64 10.02
-1 3 11 14.36 13.53
-1 3 11 25.27 10.17
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11 3 1 31.30 12.23
11 3 1 2.15 6.51
1 -3 11 0.26 7.99
-11 -3 1 13.24 10.58
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3 -11 1 -7.42 6.18
3 -11 1 13.62 7.54
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11 -1 3 2.30 10.82
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1 11 -3 16.05 8.31
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11 -3 1 27.12 13.30
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11 -1 -3 17.12 15.47
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-11 1 -3 14.34 13.74
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1 -3 -11 20.24 18.42
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11 -3 3 -21.14 11.94
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3 -3 11 7.47 9.05
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1 -5 11 151.40 16.95
-5 -1 11 181.88 23.27
5 1 11 186.27 20.83
-11 1 5 170.20 23.22
-11 1 5 162.50 20.45
1 11 5 105.24 16.22
1 11 5 138.58 17.23
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11 -5 -1 140.59 21.47
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-1 -5 13 24.70 13.98
5 -1 13 19.20 15.14
-1 5 -13 11.34 17.74
1 5 13 20.64 20.09
13 -5 1 0.54 19.74
-5 13 -1 21.51 10.16
-5 13 -1 18.87 22.60
-1 13 5 7.78 15.13
-1 13 5 25.10 13.52
1 13 -5 14.99 27.97
-5 1 13 24.29 18.84
-13 1 -5 16.67 17.27
-13 1 -5 43.37 23.87
13 5 -1 18.99 22.28
-5 1 13 -8.16 19.13
-13 5 1 22.08 21.72
-13 5 1 5.64 18.83
-5 -1 -13 -10.61 22.01
5 1 -13 39.55 33.38
-13 -5 -1 -6.86 15.61
-13 -5 -1 -8.05 14.70
13 1 5 -0.99 20.60
-13 5 -3 14.36 19.49
-13 5 -3 24.83 22.09
-13 -5 3 4.73 18.43
-13 3 5 10.06 17.36
13 -3 5 1.24 20.80
13 3 -5 55.04 31.44
-3 5 13 -9.05 24.21
-5 13 3 14.42 20.82
13 -5 -3 -40.58 27.67
3 -5 13 4.26 13.15
3 5 -13 34.31 21.43
-5 -3 13 4.71 20.18
13 5 3 1.80 19.22
-5 13 3 27.07 12.92
-13 -3 -5 10.03 14.66
-13 -5 3 6.80 18.82
5 3 13 38.83 19.94
-13 3 5 9.32 24.36
-5 -3 13 61.13 19.29
-3 -5 -13 -49.27 27.67
3 13 5 19.83 11.72
5 -3 -13 18.79 39.96
-3 13 -5 37.89 20.27
-5 3 -13 -2.94 19.28
13 -3 -5 7.23 33.10
-13 -3 5 12.90 21.67
-13 -3 5 -17.95 14.76
3 5 13 22.99 23.34
13 3 5 47.57 22.10
-13 5 3 11.19 23.86
-13 5 3 -0.90 16.77
-5 -3 -13 -10.00 24.07
3 -5 -13 0.92 31.81
-5 -13 3 15.70 16.43
-5 13 -3 15.77 8.65
-5 13 -3 -13.76 19.73
-5 3 13 -14.09 18.65
-5 3 13 27.09 18.24
-3 -5 13 -12.41 18.59
-3 5 -13 -15.45 17.01
-3 13 5 -10.85 14.01
-3 13 5 2.66 16.66
-13 -5 -3 9.35 16.33
3 13 -5 19.07 15.88
5 -3 13 -1.49 14.64
5 3 -13 64.35 31.14
-13 3 -5 -29.53 17.49
-13 3 -5 -0.59 23.99
13 -5 3 15.59 21.72
13 5 -3 13.37 26.31
-13 -5 -3 -29.25 15.39
-14 0 0 1.93 15.94
-14 0 0 10.67 18.19
0 0 -14 30.78 24.97
0 0 14 -35.38 15.70
0 14 0 8.30 17.59
14 0 0 -1.48 23.01
-14 0 -2 -24.00 15.10
-14 0 -2 -21.47 18.76
-14 0 2 13.21 20.17
-14 0 2 -14.56 15.12
-2 14 0 5.22 22.45
0 -2 -14 -24.12 27.46
0 -2 14 -17.72 15.31
0 2 -14 46.25 25.63
0 2 14 -3.82 16.44
14 0 -2 -51.23 26.35
14 0 2 44.90 24.38
14 -2 0 24.29 21.81
14 2 0 -14.77 23.24
2 0 -14 -5.36 32.01
2 0 14 8.54 15.24
0 14 -2 -13.35 17.08
0 14 2 0.87 14.27
-2 0 14 -4.38 19.70
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-2 0 -14 28.74 27.20
-14 2 0 -32.03 18.53
-14 -2 0 -12.79 18.07
-14 -2 0 15.18 14.05
-14 2 0 22.19 18.09
14 2 2 211.73 30.08
14 2 -2 182.44 33.71
14 -2 2 202.20 31.40
14 -2 -2 178.51 30.96
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2 14 -2 126.46 20.37
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2 2 -14 229.50 36.56
-14 -2 -2 120.26 20.86
-14 -2 -2 168.26 21.06
-14 -2 2 135.20 19.82
-14 -2 2 91.42 21.68
-14 2 -2 118.48 24.32
-14 2 -2 145.14 27.15
-14 2 2 117.85 24.77
-14 2 2 153.88 24.16
-2 -2 -14 152.14 35.08
-2 -2 14 146.81 23.82
-2 -2 14 113.49 25.49
-2 2 -14 183.09 30.54
2 -2 -14 158.89 42.13
-2 2 14 160.23 27.42
-2 2 14 130.59 29.59
-2 14 2 129.76 24.21
-14 0 -4 6.27 17.94
-14 0 -4 11.31 23.23
-14 0 4 -1.13 23.44
-14 0 4 1.76 15.41
-14 0 4 -2.77 18.23
0 -4 -14 -19.69 34.76
0 -4 14 3.32 14.49
0 4 -14 30.20 23.77
0 4 14 -13.99 23.45
14 0 -4 66.42 33.97
14 0 4 -35.20 22.83
-14 -4 0 -16.62 18.33
-14 -4 0 -13.23 16.62
-14 4 0 -31.40 19.59
-14 4 0 6.49 20.39
-4 0 -14 -39.15 24.63
-4 0 14 -14.47 20.02
0 14 -4 -11.73 19.81
0 14 4 -6.31 9.17
4 0 -14 26.83 39.43
4 0 14 0.14 16.70
14 -4 0 -15.63 26.22
14 4 0 2.40 24.83
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 42050
_shelx_res_file
;
TITL 0120_a.res in Fd-3m
(I).res
created by SHELXL-2017/1 at 09:08:32 on 08-Mar-2024
REM Old TITL 0120 in Fd-3m
REM SHELXT solution in Fd-3m
REM R1 0.140, Rweak 0.014, Alpha 0.045, Orientation as input
REM Formula found by SHELXT: Fe
CELL 0.71073 11.3226 11.3226 11.3226 90.000 90.000 90.000
ZERR 16.000 0.0000 0.0000 0.0000 0.000 0.000 0.000
LATT 4
SYMM 3/4-X, 1/4-Y, 1/2+Z
SYMM 1/4-X, 1/2+Y, 3/4-Z
SYMM 1/2+X, 3/4-Y, 1/4-Z
SYMM Z, X, Y
SYMM 1/2+Z, 3/4-X, 1/4-Y
SYMM 3/4-Z, 1/4-X, 1/2+Y
SYMM 1/4-Z, 1/2+X, 3/4-Y
SYMM Y, Z, X
SYMM 1/4-Y, 1/2+Z, 3/4-X
SYMM 1/2+Y, 3/4-Z, 1/4-X
SYMM 3/4-Y, 1/4-Z, 1/2+X
SYMM 3/4+Y, 1/4+X, 1/2-Z
SYMM -Y, -X, -Z
SYMM 1/4+Y, 1/2-X, 3/4+Z
SYMM 1/2-Y, 3/4+X, 1/4+Z
SYMM 3/4+X, 1/4+Z, 1/2-Y
SYMM 1/2-X, 3/4+Z, 1/4+Y
SYMM -X, -Z, -Y
SYMM 1/4+X, 1/2-Z, 3/4+Y
SYMM 3/4+Z, 1/4+Y, 1/2-X
SYMM 1/4+Z, 1/2-Y, 3/4+X
SYMM 1/2-Z, 3/4+Y, 1/4+X
SYMM -Z, -Y, -X
SFAC FE TI C O
UNIT 32.0006 63.9994 13.1376 2.86181
ACTA
TEMP 0
L.S. 10
REM BOND $H
LIST 4
ACTA
FMAP 2
PLAN 20
EADP C1 O1
EXYZ C1 O1
WGHT 0.006900 29.296612
FVAR 0.03487 0.82118
TI1 2 0.000000 0.000000 0.000000 10.08333 0.00180 0.00180 =
0.00180 0.00036 0.00036 0.00036
FE1 1 0.210372 0.210372 0.210372 10.16667 0.00282 0.00282 =
0.00282 -0.00066 -0.00066 -0.00066
TI2 2 0.436362 0.125000 0.125000 10.25000 0.00333 0.00155 =
0.00155 -0.00096 0.00000 0.00000
PART 1
C1 3 0.500000 0.500000 0.500000 20.08333 0.01204 0.01204 =
0.01204 0.00188 0.00188 0.00188
PART 2
O1 4 0.500000 0.500000 0.500000 -20.08333 0.01204 0.01204 =
0.01204 0.00188 0.00188 0.00188
PART 0
HKLF 4
REM 0120_a.res in Fd-3m
REM R1 = 0.0218 for 82 Fo > 4sig(Fo) and 0.0399 for all 102 data
REM 13 parameters refined using 0 restraints
END
WGHT 0.0069 29.2954
REM Highest difference peak 0.577, deepest hole -0.832, 1-sigma level 0.151
Q1 1 0.2773 0.1342 0.1991 11.00000 0.05 0.58
Q2 1 0.6250 0.1250 0.1250 10.04167 0.05 0.56
Q3 1 0.1250 0.1934 0.1250 10.25000 0.05 0.44
Q4 1 0.5393 0.1250 0.1250 10.25000 0.05 0.41
Q5 1 0.2342 0.2342 0.1525 10.50000 0.05 0.38
Q6 1 0.4580 0.1590 0.0305 11.00000 0.05 0.35
Q7 1 0.3724 0.1250 0.1250 10.25000 0.05 0.35
Q8 1 0.3712 0.1288 0.0000 10.50000 0.05 0.34
Q9 1 0.2331 0.2331 0.3362 10.50000 0.05 0.33
Q10 1 0.5514 0.5514 0.4932 10.50000 0.05 0.33
Q11 1 0.4409 0.0395 0.1770 11.00000 0.05 0.32
Q12 1 0.4023 0.1951 0.0549 10.50000 0.05 0.31
Q13 1 0.4321 0.1242 0.1866 11.00000 0.05 0.25
Q14 1 0.1134 0.2215 0.2456 11.00000 0.05 0.25
Q15 1 0.2362 0.2362 0.2362 10.16667 0.05 0.24
Q16 1 0.1926 0.2298 0.2498 11.00000 0.05 0.24
Q17 1 0.3575 0.0690 0.1810 10.50000 0.05 0.24
Q18 1 -0.0224 0.0166 0.0764 11.00000 0.05 0.23
Q19 1 0.2548 0.3303 0.1974 11.00000 0.05 0.22
Q20 1 0.0183 0.0183 0.0852 10.50000 0.05 0.22
;
_shelx_res_checksum 93244
loop_
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'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
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'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.000000 0.000000 0.000000 0.0018(5) Uani d 1 . .
Fe Fe1 0.21037(6) 0.21037(6) 0.21037(6) 0.0028(4) Uani d 1 . .
Ti Ti2 0.43636(12) 0.125000 0.125000 0.0021(4) Uani d 1 . .
C C1 0.500000 0.500000 0.500000 0.012(4) Uani d 0.82(7) . 1
O O1 0.500000 0.500000 0.500000 0.012(4) Uani d 0.18(7) . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti1 0.0018(5) 0.0018(5) 0.0018(5) 0.0004(6) 0.0004(6) 0.0004(6)
Fe1 0.0028(4) 0.0028(4) 0.0028(4) -0.0007(3) -0.0007(3) -0.0007(3)
Ti2 0.0033(8) 0.0016(5) 0.0016(5) 0.000 0.000 -0.0010(5)
C1 0.012(4) 0.012(4) 0.012(4) 0.002(4) 0.002(4) 0.002(4)
O1 0.012(4) 0.012(4) 0.012(4) 0.002(4) 0.002(4) 0.002(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe1 Ti1 Fe1 172 76_445 180.0 ?
Fe1 Ti1 Fe1 172 50_454 112.64(4) ?
Fe1 Ti1 Fe1 76_445 50_454 67.36(4) ?
Fe1 Ti1 Fe1 172 27_544 112.64(4) ?
Fe1 Ti1 Fe1 76_445 27_544 67.36(4) ?
Fe1 Ti1 Fe1 50_454 27_544 67.36(4) ?
Fe1 Ti1 Fe1 172 123 67.36(4) ?
Fe1 Ti1 Fe1 76_445 123 112.64(4) ?
Fe1 Ti1 Fe1 50_454 123 112.64(4) ?
Fe1 Ti1 Fe1 27_544 123 180.0 ?
Fe1 Ti1 Fe1 172 146 67.36(4) ?
Fe1 Ti1 Fe1 76_445 146 112.64(4) ?
Fe1 Ti1 Fe1 50_454 146 180.0 ?
Fe1 Ti1 Fe1 27_544 146 112.64(4) ?
Fe1 Ti1 Fe1 123 146 67.36(4) ?
Fe1 Ti1 Ti2 172 130 64.739(17) ?
Fe1 Ti1 Ti2 76_445 130 115.261(17) ?
Fe1 Ti1 Ti2 50_454 130 58.40(3) ?
Fe1 Ti1 Ti2 27_544 130 115.261(17) ?
Fe1 Ti1 Ti2 123 130 64.739(17) ?
Fe1 Ti1 Ti2 146 130 121.60(3) ?
Fe1 Ti1 Ti2 172 50_454 58.40(3) ?
Fe1 Ti1 Ti2 76_445 50_454 121.60(3) ?
Fe1 Ti1 Ti2 50_454 50_454 64.739(17) ?
Fe1 Ti1 Ti2 27_544 50_454 64.739(17) ?
Fe1 Ti1 Ti2 123 50_454 115.261(17) ?
Fe1 Ti1 Ti2 146 50_454 115.261(17) ?
Ti2 Ti1 Ti2 130 50_454 62.010(9) ?
Fe1 Ti1 Ti2 172 146 121.60(3) ?
Fe1 Ti1 Ti2 76_445 146 58.40(3) ?
Fe1 Ti1 Ti2 50_454 146 115.261(17) ?
Fe1 Ti1 Ti2 27_544 146 115.261(17) ?
Fe1 Ti1 Ti2 123 146 64.739(17) ?
Fe1 Ti1 Ti2 146 146 64.739(17) ?
Ti2 Ti1 Ti2 130 146 117.990(9) ?
Ti2 Ti1 Ti2 50_454 146 180.0 ?
Fe1 Ti1 Ti2 172 78_445 115.261(17) ?
Fe1 Ti1 Ti2 76_445 78_445 64.739(17) ?
Fe1 Ti1 Ti2 50_454 78_445 64.739(17) ?
Fe1 Ti1 Ti2 27_544 78_445 121.60(3) ?
Fe1 Ti1 Ti2 123 78_445 58.40(3) ?
Fe1 Ti1 Ti2 146 78_445 115.261(17) ?
Ti2 Ti1 Ti2 130 78_445 62.010(9) ?
Ti2 Ti1 Ti2 50_454 78_445 117.990(9) ?
Ti2 Ti1 Ti2 146 78_445 62.010(9) ?
Fe1 Ti1 Ti2 172 174 64.739(17) ?
Fe1 Ti1 Ti2 76_445 174 115.261(17) ?
Fe1 Ti1 Ti2 50_454 174 115.261(17) ?
Fe1 Ti1 Ti2 27_544 174 58.40(3) ?
Fe1 Ti1 Ti2 123 174 121.60(3) ?
Fe1 Ti1 Ti2 146 174 64.739(17) ?
Ti2 Ti1 Ti2 130 174 117.990(9) ?
Ti2 Ti1 Ti2 50_454 174 62.010(9) ?
Ti2 Ti1 Ti2 146 174 117.990(9) ?
Ti2 Ti1 Ti2 78_445 174 180.0 ?
Fe1 Ti1 Ti2 172 34_544 115.261(17) ?
Fe1 Ti1 Ti2 76_445 34_544 64.739(17) ?
Fe1 Ti1 Ti2 50_454 34_544 121.60(3) ?
Fe1 Ti1 Ti2 27_544 34_544 64.739(17) ?
Fe1 Ti1 Ti2 123 34_544 115.261(17) ?
Fe1 Ti1 Ti2 146 34_544 58.40(3) ?
Ti2 Ti1 Ti2 130 34_544 180.0 ?
Ti2 Ti1 Ti2 50_454 34_544 117.990(9) ?
Ti2 Ti1 Ti2 146 34_544 62.010(9) ?
Ti2 Ti1 Ti2 78_445 34_544 117.990(9) ?
Ti2 Ti1 Ti2 174 34_544 62.010(9) ?
Ti1 Fe1 Ti1 76_445 50_454 108.58(3) ?
Ti1 Fe1 Ti1 76_445 27_544 108.58(3) ?
Ti1 Fe1 Ti1 50_454 27_544 108.58(3) ?
Ti1 Fe1 Ti2 76_445 154_565 124.77(2) ?
Ti1 Fe1 Ti2 50_454 154_565 69.20(3) ?
Ti1 Fe1 Ti2 27_544 154_565 124.77(2) ?
Ti1 Fe1 Ti2 76_445 126_655 124.77(2) ?
Ti1 Fe1 Ti2 50_454 126_655 124.77(2) ?
Ti1 Fe1 Ti2 27_544 126_655 69.20(3) ?
Ti2 Fe1 Ti2 154_565 126_655 69.49(5) ?
Ti1 Fe1 Ti2 76_445 170_556 69.20(3) ?
Ti1 Fe1 Ti2 50_454 170_556 124.77(2) ?
Ti1 Fe1 Ti2 27_544 170_556 124.77(2) ?
Ti2 Fe1 Ti2 154_565 170_556 69.49(5) ?
Ti2 Fe1 Ti2 126_655 170_556 69.49(5) ?
Ti1 Fe1 Fe1 76_445 50_454 56.32(2) ?
Ti1 Fe1 Fe1 50_454 50_454 104.92(3) ?
Ti1 Fe1 Fe1 27_544 50_454 56.32(2) ?
Ti2 Fe1 Fe1 154_565 50_454 174.11(3) ?
Ti2 Fe1 Fe1 126_655 50_454 115.14(3) ?
Ti2 Fe1 Fe1 170_556 50_454 115.14(3) ?
Ti1 Fe1 Fe1 76_445 76_445 104.92(3) ?
Ti1 Fe1 Fe1 50_454 76_445 56.32(2) ?
Ti1 Fe1 Fe1 27_544 76_445 56.32(2) ?
Ti2 Fe1 Fe1 154_565 76_445 115.14(3) ?
Ti2 Fe1 Fe1 126_655 76_445 115.14(3) ?
Ti2 Fe1 Fe1 170_556 76_445 174.11(3) ?
Fe1 Fe1 Fe1 50_454 76_445 60.0 ?
Ti1 Fe1 Fe1 76_445 27_544 56.32(2) ?
Ti1 Fe1 Fe1 50_454 27_544 56.32(2) ?
Ti1 Fe1 Fe1 27_544 27_544 104.92(3) ?
Ti2 Fe1 Fe1 154_565 27_544 115.14(3) ?
Ti2 Fe1 Fe1 126_655 27_544 174.11(3) ?
Ti2 Fe1 Fe1 170_556 27_544 115.14(3) ?
Fe1 Fe1 Fe1 50_454 27_544 60.0 ?
Fe1 Fe1 Fe1 76_445 27_544 60.0 ?
Ti1 Fe1 Ti2 76_445 . 166.80(5) ?
Ti1 Fe1 Ti2 50_454 . 65.047(6) ?
Ti1 Fe1 Ti2 27_544 . 65.047(6) ?
Ti2 Fe1 Ti2 154_565 . 65.152(14) ?
Ti2 Fe1 Ti2 126_655 . 65.152(14) ?
Ti2 Fe1 Ti2 170_556 . 124.00(6) ?
Fe1 Fe1 Ti2 50_454 . 112.83(2) ?
Fe1 Fe1 Ti2 76_445 . 61.89(3) ?
Fe1 Fe1 Ti2 27_544 . 112.83(2) ?
Ti1 Fe1 Ti2 76_445 5 65.047(6) ?
Ti1 Fe1 Ti2 50_454 5 65.047(6) ?
Ti1 Fe1 Ti2 27_544 5 166.80(5) ?
Ti2 Fe1 Ti2 154_565 5 65.152(14) ?
Ti2 Fe1 Ti2 126_655 5 124.00(6) ?
Ti2 Fe1 Ti2 170_556 5 65.152(14) ?
Fe1 Fe1 Ti2 50_454 5 112.83(2) ?
Fe1 Fe1 Ti2 76_445 5 112.83(2) ?
Fe1 Fe1 Ti2 27_544 5 61.89(3) ?
Ti2 Fe1 Ti2 . 5 118.474(12) ?
Ti1 Fe1 Ti2 76_445 9 65.047(6) ?
Ti1 Fe1 Ti2 50_454 9 166.80(5) ?
Ti1 Fe1 Ti2 27_544 9 65.047(6) ?
Ti2 Fe1 Ti2 154_565 9 124.00(6) ?
Ti2 Fe1 Ti2 126_655 9 65.152(14) ?
Ti2 Fe1 Ti2 170_556 9 65.152(14) ?
Fe1 Fe1 Ti2 50_454 9 61.89(3) ?
Fe1 Fe1 Ti2 76_445 9 112.83(2) ?
Fe1 Fe1 Ti2 27_544 9 112.83(2) ?
Ti2 Fe1 Ti2 . 9 118.474(12) ?
Ti2 Fe1 Ti2 5 9 118.474(12) ?
C1 Ti2 C1 52_455 25_544 140.40(7) ?
C1 Ti2 Fe1 52_455 98_656 88.009(14) ?
C1 Ti2 Fe1 25_544 98_656 88.009(14) ?
C1 Ti2 Fe1 52_455 147_565 88.009(14) ?
C1 Ti2 Fe1 25_544 147_565 88.009(14) ?
Fe1 Ti2 Fe1 98_656 147_565 168.22(7) ?
C1 Ti2 Fe1 52_455 76_445 137.91(5) ?
C1 Ti2 Fe1 25_544 76_445 81.68(3) ?
Fe1 Ti2 Fe1 98_656 76_445 95.19(3) ?
Fe1 Ti2 Fe1 147_565 76_445 95.19(3) ?
C1 Ti2 Fe1 52_455 . 81.69(3) ?
C1 Ti2 Fe1 25_544 . 137.91(5) ?
Fe1 Ti2 Fe1 98_656 . 95.19(3) ?
Fe1 Ti2 Fe1 147_565 . 95.19(3) ?
Fe1 Ti2 Fe1 76_445 . 56.23(6) ?
C1 Ti2 Ti1 52_455 27_544 104.226(19) ?
C1 Ti2 Ti1 25_544 27_544 104.226(19) ?
Fe1 Ti2 Ti1 98_656 27_544 52.40(2) ?
Fe1 Ti2 Ti1 147_565 27_544 139.38(5) ?
Fe1 Ti2 Ti1 76_445 27_544 50.21(2) ?
Fe1 Ti2 Ti1 . 27_544 50.21(2) ?
C1 Ti2 Ti1 52_455 50_454 104.226(19) ?
C1 Ti2 Ti1 25_544 50_454 104.226(19) ?
Fe1 Ti2 Ti1 98_656 50_454 139.38(5) ?
Fe1 Ti2 Ti1 147_565 50_454 52.40(2) ?
Fe1 Ti2 Ti1 76_445 50_454 50.21(2) ?
Fe1 Ti2 Ti1 . 50_454 50.21(2) ?
Ti1 Ti2 Ti1 27_544 50_454 86.98(4) ?
C1 Ti2 Ti2 52_455 173 149.47(3) ?
C1 Ti2 Ti2 25_544 173 45.23(2) ?
Fe1 Ti2 Ti2 98_656 173 121.68(3) ?
Fe1 Ti2 Ti2 147_565 173 61.47(2) ?
Fe1 Ti2 Ti2 76_445 173 53.38(3) ?
Fe1 Ti2 Ti2 . 173 100.81(3) ?
Ti1 Ti2 Ti2 27_544 173 100.29(4) ?
Ti1 Ti2 Ti2 50_454 173 58.995(4) ?
C1 Ti2 Ti2 52_455 153 149.47(3) ?
C1 Ti2 Ti2 25_544 153 45.23(2) ?
Fe1 Ti2 Ti2 98_656 153 61.47(2) ?
Fe1 Ti2 Ti2 147_565 153 121.68(3) ?
Fe1 Ti2 Ti2 76_445 153 53.38(3) ?
Fe1 Ti2 Ti2 . 153 100.81(3) ?
Ti1 Ti2 Ti2 27_544 153 58.995(4) ?
Ti1 Ti2 Ti2 50_454 153 100.29(4) ?
Ti2 Ti2 Ti2 173 153 60.54(6) ?
C1 Ti2 Ti2 52_455 154_565 45.23(2) ?
C1 Ti2 Ti2 25_544 154_565 149.47(3) ?
Fe1 Ti2 Ti2 98_656 154_565 121.68(3) ?
Fe1 Ti2 Ti2 147_565 154_565 61.47(2) ?
Fe1 Ti2 Ti2 76_445 154_565 100.81(3) ?
Fe1 Ti2 Ti2 . 154_565 53.38(3) ?
Ti1 Ti2 Ti2 27_544 154_565 100.29(4) ?
Ti1 Ti2 Ti2 50_454 154_565 58.995(4) ?
Ti2 Ti2 Ti2 173 154_565 112.60(3) ?
Ti2 Ti2 Ti2 153 154_565 153.19(5) ?
C1 Ti2 Ti2 52_455 126_655 45.23(2) ?
C1 Ti2 Ti2 25_544 126_655 149.47(3) ?
Fe1 Ti2 Ti2 98_656 126_655 61.47(2) ?
Fe1 Ti2 Ti2 147_565 126_655 121.68(3) ?
Fe1 Ti2 Ti2 76_445 126_655 100.81(3) ?
Fe1 Ti2 Ti2 . 126_655 53.38(3) ?
Ti1 Ti2 Ti2 27_544 126_655 58.995(4) ?
Ti1 Ti2 Ti2 50_454 126_655 100.29(4) ?
Ti2 Ti2 Ti2 173 126_655 153.19(5) ?
Ti2 Ti2 Ti2 153 126_655 112.60(3) ?
Ti2 Ti2 Ti2 154_565 126_655 60.54(6) ?
Ti2 C1 Ti2 149_565 53 180.0 ?
Ti2 C1 Ti2 149_565 25 89.54(5) ?
Ti2 C1 Ti2 53 25 90.46(5) ?
Ti2 C1 Ti2 149_565 121_655 90.46(5) ?
Ti2 C1 Ti2 53 121_655 89.54(5) ?
Ti2 C1 Ti2 25 121_655 180.0 ?
Ti2 C1 Ti2 149_565 177_556 90.46(5) ?
Ti2 C1 Ti2 53 177_556 89.54(5) ?
Ti2 C1 Ti2 25 177_556 89.54(5) ?
Ti2 C1 Ti2 121_655 177_556 90.46(5) ?
Ti2 C1 Ti2 149_565 81 89.54(5) ?
Ti2 C1 Ti2 53 81 90.46(5) ?
Ti2 C1 Ti2 25 81 90.46(5) ?
Ti2 C1 Ti2 121_655 81 89.54(5) ?
Ti2 C1 Ti2 177_556 81 180.0 ?
Ti2 O1 Ti2 149_565 53 180.0 ?
Ti2 O1 Ti2 149_565 25 89.54(5) ?
Ti2 O1 Ti2 53 25 90.46(5) ?
Ti2 O1 Ti2 149_565 121_655 90.46(5) ?
Ti2 O1 Ti2 53 121_655 89.54(5) ?
Ti2 O1 Ti2 25 121_655 180.0 ?
Ti2 O1 Ti2 149_565 177_556 90.46(5) ?
Ti2 O1 Ti2 53 177_556 89.54(5) ?
Ti2 O1 Ti2 25 177_556 89.54(5) ?
Ti2 O1 Ti2 121_655 177_556 90.46(5) ?
Ti2 O1 Ti2 149_565 81 89.54(5) ?
Ti2 O1 Ti2 53 81 90.46(5) ?
Ti2 O1 Ti2 25 81 90.46(5) ?
Ti2 O1 Ti2 121_655 81 89.54(5) ?
Ti2 O1 Ti2 177_556 81 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 Fe1 172 2.4650(4) ?
Ti1 Fe1 76_445 2.4650(4) ?
Ti1 Fe1 50_454 2.4650(4) ?
Ti1 Fe1 27_544 2.4650(4) ?
Ti1 Fe1 123 2.4650(4) ?
Ti1 Fe1 146 2.4650(4) ?
Ti1 Ti2 130 2.9084(10) ?
Ti1 Ti2 50_454 2.9084(10) ?
Ti1 Ti2 146 2.9084(10) ?
Ti1 Ti2 78_445 2.9084(10) ?
Ti1 Ti2 174 2.9084(10) ?
Ti1 Ti2 34_544 2.9084(10) ?
Fe1 Ti2 154_565 2.6501(10) ?
Fe1 Ti2 126_655 2.6501(10) ?
Fe1 Ti2 170_556 2.6501(10) ?
Fe1 Fe1 50_454 2.734(2) ?
Fe1 Fe1 76_445 2.734(2) ?
Fe1 Fe1 27_544 2.734(2) ?
Fe1 Ti2 . 2.9011(12) ?
Fe1 Ti2 5 2.9011(12) ?
Fe1 Ti2 9 2.9011(12) ?
Ti2 C1 52_455 2.1273(5) ?
Ti2 C1 25_544 2.1273(5) ?
Ti2 Ti2 173 2.9963(6) ?
Ti2 Ti2 153 2.9963(6) ?
Ti2 Ti2 154_565 2.9963(6) ?
Ti2 Ti2 126_655 2.9963(6) ?