#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:15:58 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135474
loop_
_publ_author_name
'Baranets, Sviatoslav'
'Bobev, Svilen'
_publ_section_title
;
 Caught in Action. The Late Rare Earths Thulium and Lutetium Substituting
 Aluminum Atoms in the Structure of Ca14AlBi11
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11026
_journal_year                    2020
_chemical_formula_moiety         'Al Bi11 Ca13.902 La0.098'
_chemical_formula_sum            'Al Bi11 Ca13.9 La0.1'
_chemical_formula_weight         2896.64
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.029(2)
_cell_length_b                   17.029(2)
_cell_length_c                   22.689(3)
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    200.01
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      3.59
_cell_volume                     6579.5(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_min         2.392
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    60.915
_exptl_absorpt_correction_T_max  0.0676
_exptl_absorpt_correction_T_min  0.0243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1731 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.3595.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.848
_exptl_crystal_description       block
_exptl_crystal_F_000             9677
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.000019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+165.7916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1885
_reflns_number_total             2322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11026_si_001.cif
_cod_data_source_block           mo_svib1545_0m
_cod_original_cell_volume        6579.5(18)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Al Bi11 Ca13.90 La0.10'
_cod_database_code               4135474
_shelx_shelxl_version_number     2018/3
_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_estimated_absorpt_t_max   0.063
_shelx_estimated_absorpt_t_min   0.055
_olex2_refinement_description
;
1. Shared sites
{Ca2, La2}
2. Uiso/Uaniso restraints and constraints
Uanis(Ca2) = Uanis(La2)
3. Others
 Sof(La2)=1-FVAR(1)
 Sof(Ca2)=FVAR(1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04147(11) 0.07422(11) 0.17067(8) 0.0169(4) Uani 1 1 d . . . . .
Ca2 Ca 0.02385(11) 0.37820(11) 0.00542(8) 0.0198(7) Uani 0.975(4) 1 d . . P . .
La2 La 0.02385(11) 0.37820(11) 0.00542(8) 0.0198(7) Uani 0.025(4) 1 d . . P . .
Ca3 Ca 0.35208(15) 0.000000 0.250000 0.0161(5) Uani 1 2 d S T P . .
Ca4 Ca 0.34017(12) 0.07146(11) 0.09190(8) 0.0193(4) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.250000 0.375000 0.0135(11) Uani 1 4 d S T P . .
Bi1 Bi 0.13855(2) 0.38855(2) 0.125000 0.01487(11) Uani 1 2 d S T P . .
Bi2 Bi 0.36010(2) 0.25569(2) 0.05904(2) 0.01810(10) Uani 1 1 d . . . . .
Bi3 Bi 0.13004(2) 0.02711(2) 0.04720(2) 0.01603(10) Uani 1 1 d . . . . .
Bi4 Bi 0.000000 0.250000 0.125000 0.01541(15) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -4.00 0.0380
-1.00 -3.00 -1.00 0.0420
1.00 3.00 1.00 0.0700
-1.00 4.00 -2.00 0.0560
-2.00 1.00 -3.00 0.0420
-2.00 4.00 -1.00 0.0570
2.00 -3.00 1.00 0.0220
3.00 1.00 3.00 0.0430
0.00 -1.00 -3.00 0.0470
3.00 2.00 -4.00 0.0530
0.00 1.00 3.00 0.0500
-3.00 -2.00 3.00 0.0390
-3.00 1.00 1.00 0.0440
3.00 -4.00 -3.00 0.0260
4.00 1.00 0.00 0.0450
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca1 Ca2 62.52(5) 8 10_454 ?
Ca1 Ca1 Ca2 104.87(4) 8 8 ?
Ca1 Ca1 Ca2 60.58(5) 8 15_444 ?
Ca1 Ca1 Ca3 158.97(4) 8 18_556 ?
Ca2 Ca1 Ca2 93.32(5) 10_454 8 ?
Ca2 Ca1 Ca2 64.72(5) 15_444 8 ?
Ca2 Ca1 Ca2 108.57(6) 10_454 15_444 ?
Ca3 Ca1 Ca2 56.66(4) 18_556 8 ?
Ca3 Ca1 Ca2 112.36(5) 18_556 15_444 ?
Ca3 Ca1 Ca2 105.57(6) 18_556 10_454 ?
Ca4 Ca1 Ca1 91.93(4) 8 8 ?
Ca4 Ca1 Ca2 116.12(6) 8 15_444 ?
Ca4 Ca1 Ca2 159.45(6) 8 8 ?
Ca4 Ca1 Ca2 105.06(6) 8 10_454 ?
Ca4 Ca1 Ca3 108.39(6) 8 18_556 ?
Bi1 Ca1 Ca1 105.63(5) 10_454 8 ?
Bi1 Ca1 Ca2 51.04(4) 10_454 8 ?
Bi1 Ca1 Ca2 107.84(5) 10_454 15_444 ?
Bi1 Ca1 Ca2 53.63(4) 10_454 10_454 ?
Bi1 Ca1 Ca3 55.88(4) 10_454 18_556 ?
Bi1 Ca1 Ca4 135.74(6) 10_454 8 ?
Bi1 Ca1 Bi2 92.13(5) 10_454 3_545 ?
Bi2 Ca1 Ca1 123.25(7) 3_545 8 ?
Bi2 Ca1 Ca1 142.47(5) 8 8 ?
Bi2 Ca1 Ca2 146.37(6) 8 15_444 ?
Bi2 Ca1 Ca2 104.97(5) 8 10_454 ?
Bi2 Ca1 Ca2 142.03(6) 3_545 10_454 ?
Bi2 Ca1 Ca2 111.33(5) 8 8 ?
Bi2 Ca1 Ca2 62.68(4) 3_545 15_444 ?
Bi2 Ca1 Ca2 48.87(3) 3_545 8 ?
Bi2 Ca1 Ca3 54.54(3) 3_545 18_556 ?
Bi2 Ca1 Ca3 54.68(3) 8 18_556 ?
Bi2 Ca1 Ca4 111.82(6) 3_545 8 ?
Bi2 Ca1 Ca4 55.47(4) 8 8 ?
Bi2 Ca1 Bi1 90.03(5) 8 10_454 ?
Bi2 Ca1 Bi2 89.09(5) 8 3_545 ?
Bi2 Ca1 Bi3 89.91(5) 8 . ?
Bi3 Ca1 Ca1 54.24(4) 8 8 ?
Bi3 Ca1 Ca1 53.93(4) . 8 ?
Bi3 Ca1 Ca2 50.64(4) 8 15_444 ?
Bi3 Ca1 Ca2 143.40(6) . 8 ?
Bi3 Ca1 Ca2 51.40(4) . 10_454 ?
Bi3 Ca1 Ca2 115.10(6) 8 10_454 ?
Bi3 Ca1 Ca2 114.33(5) 8 8 ?
Bi3 Ca1 Ca2 112.91(5) . 15_444 ?
Bi3 Ca1 Ca3 133.97(5) . 18_556 ?
Bi3 Ca1 Ca3 139.05(6) 8 18_556 ?
Bi3 Ca1 Ca4 66.20(5) 8 8 ?
Bi3 Ca1 Ca4 56.82(4) . 8 ?
Bi3 Ca1 Bi1 154.56(6) 8 10_454 ?
Bi3 Ca1 Bi1 101.89(5) . 10_454 ?
Bi3 Ca1 Bi2 165.95(7) . 3_545 ?
Bi3 Ca1 Bi2 115.42(6) 8 8 ?
Bi3 Ca1 Bi2 88.50(5) 8 3_545 ?
Bi3 Ca1 Bi3 79.29(4) 8 . ?
Bi4 Ca1 Ca1 53.71(3) . 8 ?
Bi4 Ca1 Ca2 55.94(4) . 15_444 ?
Bi4 Ca1 Ca2 56.81(4) . 10_454 ?
Bi4 Ca1 Ca2 54.07(4) . 8 ?
Bi4 Ca1 Ca3 105.43(5) . 18_556 ?
Bi4 Ca1 Ca4 145.11(6) . 8 ?
Bi4 Ca1 Bi1 61.31(3) . 10_454 ?
Bi4 Ca1 Bi2 151.18(6) . 8 ?
Bi4 Ca1 Bi2 94.59(5) . 3_545 ?
Bi4 Ca1 Bi3 93.27(5) . 8 ?
Bi4 Ca1 Bi3 93.03(5) . . ?
Ca1 Ca2 Ca1 56.90(5) 10_454 15_444 ?
Ca1 Ca2 Ca1 86.37(5) 10_454 8 ?
Ca1 Ca2 Ca1 95.73(6) 15_444 8 ?
Ca3 Ca2 Ca1 151.25(6) 27_565 15_444 ?
Ca3 Ca2 Ca1 106.83(5) 27_565 10_454 ?
Ca3 Ca2 Ca1 57.47(5) 27_565 8 ?
Ca3 Ca2 Ca4 139.19(6) 27_565 14_454 ?
Ca3 Ca2 Bi2 138.86(6) 27_565 14_454 ?
Ca4 Ca2 Ca1 69.21(5) 14_454 15_444 ?
Ca4 Ca2 Ca1 105.19(6) 14_454 10_454 ?
Ca4 Ca2 Ca1 149.42(6) 14_454 8 ?
Al1 Ca2 Ca1 88.92(5) 29_554 8 ?
Al1 Ca2 Ca1 147.14(6) 29_554 10_454 ?
Al1 Ca2 Ca1 91.36(5) 29_554 15_444 ?
Al1 Ca2 Ca3 97.76(5) 29_554 27_565 ?
Al1 Ca2 Ca4 65.87(4) 29_554 14_454 ?
Al1 Ca2 Bi2 43.47(2) 29_554 14_454 ?
Bi1 Ca2 Ca1 49.99(4) . 8 ?
Bi1 Ca2 Ca1 99.94(5) . 15_444 ?
Bi1 Ca2 Ca1 52.48(4) . 10_454 ?
Bi1 Ca2 Ca3 55.96(3) . 27_565 ?
Bi1 Ca2 Ca4 155.47(6) . 14_454 ?
Bi1 Ca2 Al1 138.02(6) . 29_554 ?
Bi1 Ca2 Bi2 138.96(5) . 14_454 ?
Bi1 Ca2 Bi4 58.21(3) . . ?
Bi2 Ca2 Ca1 117.66(6) 5 15_444 ?
Bi2 Ca2 Ca1 48.91(3) 14_454 15_444 ?
Bi2 Ca2 Ca1 136.70(6) 5 10_454 ?
Bi2 Ca2 Ca1 50.38(4) 5 8 ?
Bi2 Ca2 Ca1 100.80(5) 14_454 8 ?
Bi2 Ca2 Ca1 105.81(5) 14_454 10_454 ?
Bi2 Ca2 Ca3 55.35(4) 5 27_565 ?
Bi2 Ca2 Ca4 112.00(6) 5 14_454 ?
Bi2 Ca2 Ca4 49.05(4) 14_454 14_454 ?
Bi2 Ca2 Al1 47.36(3) 5 29_554 ?
Bi2 Ca2 Bi1 92.53(5) 5 . ?
Bi2 Ca2 Bi2 83.65(4) 5 14_454 ?
Bi2 Ca2 Bi3 89.84(5) 5 26 ?
Bi2 Ca2 Bi4 91.10(5) 5 . ?
Bi3 Ca2 Ca1 151.23(6) 26 15_444 ?
Bi3 Ca2 Ca1 51.70(4) 10_454 15_444 ?
Bi3 Ca2 Ca1 52.79(4) 10_454 10_454 ?
Bi3 Ca2 Ca1 109.44(5) 26 10_454 ?
Bi3 Ca2 Ca1 136.38(6) 10_454 8 ?
Bi3 Ca2 Ca1 109.26(5) 26 8 ?
Bi3 Ca2 Ca3 51.89(4) 26 27_565 ?
Bi3 Ca2 Ca3 140.93(7) 10_454 27_565 ?
Bi3 Ca2 Ca4 93.71(5) 26 14_454 ?
Bi3 Ca2 Ca4 53.66(4) 10_454 14_454 ?
Bi3 Ca2 Al1 102.82(5) 26 29_554 ?
Bi3 Ca2 Al1 116.21(5) 10_454 29_554 ?
Bi3 Ca2 Bi1 86.20(5) 26 . ?
Bi3 Ca2 Bi1 102.12(5) 10_454 . ?
Bi3 Ca2 Bi2 163.03(7) 10_454 5 ?
Bi3 Ca2 Bi2 79.67(4) 10_454 14_454 ?
Bi3 Ca2 Bi2 134.43(6) 26 14_454 ?
Bi3 Ca2 Bi3 99.55(5) 10_454 26 ?
Bi3 Ca2 Bi4 144.41(6) 26 . ?
Bi3 Ca2 Bi4 89.41(4) 10_454 . ?
Bi4 Ca2 Ca1 48.55(3) . 8 ?
Bi4 Ca2 Ca1 50.07(4) . 15_444 ?
Bi4 Ca2 Ca1 50.77(4) . 10_454 ?
Bi4 Ca2 Ca3 101.19(5) . 27_565 ?
Bi4 Ca2 Ca4 118.64(6) . 14_454 ?
Bi4 Ca2 Al1 103.82(5) . 29_554 ?
Bi4 Ca2 Bi2 80.96(4) . 14_454 ?
Ca1 Ca3 Ca1 68.58(7) 18_656 21_655 ?
Ca2 Ca3 Ca1 65.87(4) 20_656 21_655 ?
Ca2 Ca3 Ca1 65.87(4) 23_666 18_656 ?
Ca2 Ca3 Ca1 105.38(6) 23_666 21_655 ?
Ca2 Ca3 Ca1 105.38(6) 20_656 18_656 ?
Ca2 Ca3 Ca2 170.04(9) 23_666 20_656 ?
Ca4 Ca3 Ca1 73.26(5) 6 18_656 ?
Ca4 Ca3 Ca1 112.10(6) . 18_656 ?
Ca4 Ca3 Ca1 112.10(6) 6 21_655 ?
Ca4 Ca3 Ca1 73.26(5) . 21_655 ?
Ca4 Ca3 Ca2 107.10(4) . 20_656 ?
Ca4 Ca3 Ca2 73.46(4) . 23_666 ?
Ca4 Ca3 Ca2 73.46(4) 6 20_656 ?
Ca4 Ca3 Ca2 107.10(4) 6 23_666 ?
Ca4 Ca3 Ca4 173.87(10) 6 . ?
Bi1 Ca3 Ca1 121.60(7) 20_656 18_656 ?
Bi1 Ca3 Ca1 53.04(4) 20_656 21_655 ?
Bi1 Ca3 Ca1 53.04(4) 25 18_656 ?
Bi1 Ca3 Ca1 121.60(7) 25 21_655 ?
Bi1 Ca3 Ca2 125.13(3) 25 20_656 ?
Bi1 Ca3 Ca2 125.13(3) 20_656 23_666 ?
Bi1 Ca3 Ca2 54.30(3) 20_656 20_656 ?
Bi1 Ca3 Ca2 54.30(3) 25 23_666 ?
Bi1 Ca3 Ca4 127.54(3) 25 . ?
Bi1 Ca3 Ca4 52.82(3) 20_656 . ?
Bi1 Ca3 Ca4 127.54(3) 20_656 6 ?
Bi1 Ca3 Ca4 52.82(3) 25 6 ?
Bi1 Ca3 Bi1 174.64(9) 25 20_656 ?
Bi2 Ca3 Ca1 53.46(4) 23_666 21_655 ?
Bi2 Ca3 Ca1 53.00(4) 23_666 18_656 ?
Bi2 Ca3 Ca1 53.46(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 53.00(4) 20_656 21_655 ?
Bi2 Ca3 Ca2 118.87(6) 20_656 20_656 ?
Bi2 Ca3 Ca2 118.87(6) 23_666 23_666 ?
Bi2 Ca3 Ca2 52.51(3) 23_666 20_656 ?
Bi2 Ca3 Ca2 52.51(3) 20_656 23_666 ?
Bi2 Ca3 Ca4 58.66(3) 23_666 6 ?
Bi2 Ca3 Ca4 126.70(6) 23_666 . ?
Bi2 Ca3 Ca4 58.66(3) 20_656 . ?
Bi2 Ca3 Ca4 126.70(6) 20_656 6 ?
Bi2 Ca3 Bi1 86.85(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.27(3) 23_666 20_656 ?
Bi2 Ca3 Bi1 86.85(3) 23_666 25 ?
Bi2 Ca3 Bi1 89.27(3) 20_656 25 ?
Bi2 Ca3 Bi2 87.15(6) 20_656 23_666 ?
Bi3 Ca3 Ca1 121.18(3) 8 18_656 ?
Bi3 Ca3 Ca1 128.52(3) 3_545 18_656 ?
Bi3 Ca3 Ca1 128.52(3) 8 21_655 ?
Bi3 Ca3 Ca1 121.18(3) 3_545 21_655 ?
Bi3 Ca3 Ca2 133.42(6) 8 20_656 ?
Bi3 Ca3 Ca2 133.42(6) 3_545 23_666 ?
Bi3 Ca3 Ca2 55.42(3) 8 23_666 ?
Bi3 Ca3 Ca2 55.42(3) 3_545 20_656 ?
Bi3 Ca3 Ca4 55.93(3) 3_545 6 ?
Bi3 Ca3 Ca4 119.11(6) 3_545 . ?
Bi3 Ca3 Ca4 55.93(3) 8 . ?
Bi3 Ca3 Ca4 119.11(6) 8 6 ?
Bi3 Ca3 Bi1 96.28(3) 8 20_656 ?
Bi3 Ca3 Bi1 87.43(3) 8 25 ?
Bi3 Ca3 Bi1 87.43(3) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.28(3) 3_545 25 ?
Bi3 Ca3 Bi2 90.344(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.344(10) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.78(3) 8 23_666 ?
Bi3 Ca3 Bi2 173.78(3) 3_545 20_656 ?
Bi3 Ca3 Bi3 92.70(7) 3_545 8 ?
Ca1 Ca4 Ca2 115.28(6) 8 14_554 ?
Ca1 Ca4 Ca3 98.02(6) 8 4_554 ?
Ca1 Ca4 Ca3 108.64(6) 8 . ?
Ca1 Ca4 Ca4 86.80(4) 8 8 ?
Ca1 Ca4 Bi3 51.99(4) 8 . ?
Ca2 Ca4 Ca3 100.21(5) 14_554 4_554 ?
Ca2 Ca4 Ca4 150.77(6) 14_554 8 ?
Ca3 Ca4 Ca2 124.03(7) . 14_554 ?
Ca3 Ca4 Ca3 106.34(5) . 4_554 ?
Ca3 Ca4 Ca4 55.74(5) 4_554 8 ?
Ca3 Ca4 Ca4 58.89(5) . 8 ?
Ca3 Ca4 Bi3 103.84(6) . . ?
Bi1 Ca4 Ca1 136.13(7) 20_656 8 ?
Bi1 Ca4 Ca2 104.63(6) 20_656 14_554 ?
Bi1 Ca4 Ca3 57.58(3) 20_656 . ?
Bi1 Ca4 Ca3 56.01(4) 20_656 4_554 ?
Bi1 Ca4 Ca4 49.69(4) 20_656 8 ?
Bi1 Ca4 Bi2 167.54(7) 20_656 . ?
Bi1 Ca4 Bi2 87.02(5) 20_656 20_656 ?
Bi1 Ca4 Bi3 89.10(5) 20_656 5 ?
Bi1 Ca4 Bi3 97.56(5) 20_656 8 ?
Bi1 Ca4 Bi3 88.62(5) 20_656 . ?
Bi2 Ca4 Ca1 120.12(6) 20_656 8 ?
Bi2 Ca4 Ca1 56.26(4) . 8 ?
Bi2 Ca4 Ca2 64.90(4) . 14_554 ?
Bi2 Ca4 Ca2 73.97(5) 20_656 14_554 ?
Bi2 Ca4 Ca3 54.27(4) 20_656 . ?
Bi2 Ca4 Ca3 130.29(6) . 4_554 ?
Bi2 Ca4 Ca3 140.47(6) 20_656 4_554 ?
Bi2 Ca4 Ca3 121.48(6) . . ?
Bi2 Ca4 Ca4 142.20(4) . 8 ?
Bi2 Ca4 Ca4 112.69(6) 20_656 8 ?
Bi2 Ca4 Bi2 83.56(5) . 20_656 ?
Bi2 Ca4 Bi3 103.29(5) . . ?
Bi2 Ca4 Bi3 89.16(5) . 5 ?
Bi2 Ca4 Bi3 155.72(6) 20_656 . ?
Bi2 Ca4 Bi3 89.80(5) . 8 ?
Bi3 Ca4 Ca1 55.89(4) 8 8 ?
Bi3 Ca4 Ca1 100.95(6) 5 8 ?
Bi3 Ca4 Ca2 148.49(7) 8 14_554 ?
Bi3 Ca4 Ca2 52.15(4) 5 14_554 ?
Bi3 Ca4 Ca2 130.15(6) . 14_554 ?
Bi3 Ca4 Ca3 110.76(5) 8 4_554 ?
Bi3 Ca4 Ca3 52.75(4) 8 . ?
Bi3 Ca4 Ca3 48.70(3) . 4_554 ?
Bi3 Ca4 Ca3 145.75(6) 5 . ?
Bi3 Ca4 Ca3 51.50(3) 5 4_554 ?
Bi3 Ca4 Ca4 48.92(4) . 8 ?
Bi3 Ca4 Ca4 107.22(7) 5 8 ?
Bi3 Ca4 Ca4 59.60(4) 8 8 ?
Bi3 Ca4 Bi2 85.31(4) 8 20_656 ?
Bi3 Ca4 Bi2 122.80(6) 5 20_656 ?
Bi3 Ca4 Bi3 151.53(7) 5 8 ?
Bi3 Ca4 Bi3 71.61(4) 8 . ?
Bi3 Ca4 Bi3 80.97(4) 5 . ?
Ca2 Al1 Ca2 129.77(4) 29 15_444 ?
Ca2 Al1 Ca2 73.77(6) 22_556 29 ?
Ca2 Al1 Ca2 129.77(4) 8 29 ?
Ca2 Al1 Ca2 129.77(4) 22_556 15_444 ?
Ca2 Al1 Ca2 73.77(6) 8 15_444 ?
Ca2 Al1 Ca2 129.77(4) 8 22_556 ?
Bi2 Al1 Ca2 85.96(3) 12_454 22_556 ?
Bi2 Al1 Ca2 157.04(3) 12_454 29 ?
Bi2 Al1 Ca2 71.82(3) 12_454 8 ?
Bi2 Al1 Ca2 71.82(3) 3_545 15_444 ?
Bi2 Al1 Ca2 71.82(3) 18_556 29 ?
Bi2 Al1 Ca2 157.04(3) 25 8 ?
Bi2 Al1 Ca2 85.96(3) 25 15_444 ?
Bi2 Al1 Ca2 57.43(3) 12_454 15_444 ?
Bi2 Al1 Ca2 157.04(3) 18_556 15_444 ?
Bi2 Al1 Ca2 85.96(3) 3_545 29 ?
Bi2 Al1 Ca2 71.82(3) 25 22_556 ?
Bi2 Al1 Ca2 57.43(3) 3_545 8 ?
Bi2 Al1 Ca2 85.96(3) 18_556 8 ?
Bi2 Al1 Ca2 57.43(3) 25 29 ?
Bi2 Al1 Ca2 57.43(3) 18_556 22_556 ?
Bi2 Al1 Ca2 157.04(3) 3_545 22_556 ?
Bi2 Al1 Bi2 115.774(17) 25 18_556 ?
Bi2 Al1 Bi2 115.774(17) 3_545 12_454 ?
Bi2 Al1 Bi2 106.415(8) 12_454 18_556 ?
Bi2 Al1 Bi2 106.415(8) 3_545 18_556 ?
Bi2 Al1 Bi2 106.415(8) 25 12_454 ?
Bi2 Al1 Bi2 106.415(8) 3_545 25 ?
Ca1 Bi1 Ca1 117.15(6) 8 10_454 ?
Ca1 Bi1 Ca2 78.96(5) 8 . ?
Ca1 Bi1 Ca2 73.88(5) 10_454 . ?
Ca1 Bi1 Ca2 73.88(5) 8 15_444 ?
Ca1 Bi1 Ca2 78.96(5) 10_454 15_444 ?
Ca1 Bi1 Ca3 71.08(5) 10_454 25 ?
Ca1 Bi1 Ca3 140.21(4) 8 25 ?
Ca1 Bi1 Ca3 140.21(4) 10_454 27_565 ?
Ca1 Bi1 Ca3 71.08(5) 8 27_565 ?
Ca1 Bi1 Bi4 58.57(3) 8 . ?
Ca1 Bi1 Bi4 58.57(3) 10_454 . ?
Ca2 Bi1 Ca2 126.54(6) . 15_444 ?
Ca2 Bi1 Ca3 136.83(5) 15_444 27_565 ?
Ca2 Bi1 Ca3 69.74(3) . 27_565 ?
Ca2 Bi1 Ca3 69.74(3) 15_444 25 ?
Ca2 Bi1 Ca3 136.83(5) . 25 ?
Ca3 Bi1 Ca3 129.59(7) 25 27_565 ?
Ca4 Bi1 Ca1 89.54(5) 30 10_454 ?
Ca4 Bi1 Ca1 89.54(5) 27_565 8 ?
Ca4 Bi1 Ca1 143.44(5) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.44(5) 30 8 ?
Ca4 Bi1 Ca2 139.31(5) 30 15_444 ?
Ca4 Bi1 Ca2 85.85(5) 30 . ?
Ca4 Bi1 Ca2 85.85(5) 27_565 15_444 ?
Ca4 Bi1 Ca2 139.31(5) 27_565 . ?
Ca4 Bi1 Ca3 72.49(6) 30 27_565 ?
Ca4 Bi1 Ca3 72.49(6) 27_565 25 ?
Ca4 Bi1 Ca3 69.60(3) 30 25 ?
Ca4 Bi1 Ca3 69.60(3) 27_565 27_565 ?
Ca4 Bi1 Ca4 80.62(7) 27_565 30 ?
Ca4 Bi1 Bi4 139.69(4) 27_565 . ?
Ca4 Bi1 Bi4 139.69(4) 30 . ?
Bi4 Bi1 Ca2 63.27(3) . . ?
Bi4 Bi1 Ca2 63.27(3) . 15_444 ?
Bi4 Bi1 Ca3 115.21(3) . 25 ?
Bi4 Bi1 Ca3 115.21(3) . 27_565 ?
Ca1 Bi2 Ca1 84.05(5) 8 4_554 ?
Ca1 Bi2 Ca2 68.40(4) 4_554 14_554 ?
Ca1 Bi2 Ca2 126.65(4) 8 14_554 ?
Ca1 Bi2 Ca3 72.00(4) 4_554 27_565 ?
Ca1 Bi2 Ca3 72.32(4) 8 27_565 ?
Ca1 Bi2 Ca4 85.06(5) 8 27_565 ?
Ca1 Bi2 Ca4 139.05(5) 4_554 27_565 ?
Ca2 Bi2 Ca1 144.14(5) 5 8 ?
Ca2 Bi2 Ca1 80.76(5) 5 4_554 ?
Ca2 Bi2 Ca2 76.66(5) 5 14_554 ?
Ca2 Bi2 Ca3 72.14(4) 5 27_565 ?
Ca2 Bi2 Ca4 85.51(5) 5 27_565 ?
Ca2 Bi2 Ca4 142.61(5) 5 . ?
Ca3 Bi2 Ca2 132.57(3) 27_565 14_554 ?
Ca3 Bi2 Ca4 67.07(4) 27_565 27_565 ?
Ca4 Bi2 Ca1 68.27(5) . 8 ?
Ca4 Bi2 Ca1 87.93(5) . 4_554 ?
Ca4 Bi2 Ca2 144.31(4) 27_565 14_554 ?
Ca4 Bi2 Ca2 66.05(4) . 14_554 ?
Ca4 Bi2 Ca3 137.26(5) . 27_565 ?
Ca4 Bi2 Ca4 123.747(19) . 27_565 ?
Al1 Bi2 Ca1 130.89(3) 25 4_554 ?
Al1 Bi2 Ca1 136.76(3) 25 8 ?
Al1 Bi2 Ca2 64.71(3) 25 14_554 ?
Al1 Bi2 Ca2 75.21(4) 25 5 ?
Al1 Bi2 Ca3 135.45(3) 25 27_565 ?
Al1 Bi2 Ca4 86.16(4) 25 . ?
Al1 Bi2 Ca4 81.05(3) 25 27_565 ?
Ca1 Bi3 Ca1 71.82(6) 8 . ?
Ca1 Bi3 Ca2 104.02(5) . 26_545 ?
Ca1 Bi3 Ca2 158.07(5) 8 26_545 ?
Ca1 Bi3 Ca4 99.01(4) . . ?
Ca1 Bi3 Ca4 109.92(5) 8 8 ?
Ca1 Bi3 Ca4 146.63(5) . 5 ?
Ca1 Bi3 Ca4 61.81(4) 8 . ?
Ca1 Bi3 Ca4 87.72(5) 8 5 ?
Ca1 Bi3 Ca4 67.30(5) . 8 ?
Ca2 Bi3 Ca1 75.81(5) 10_454 . ?
Ca2 Bi3 Ca1 77.66(5) 10_454 8 ?
Ca2 Bi3 Ca2 80.45(5) 10_454 26_545 ?
Ca2 Bi3 Ca4 74.19(5) 10_454 5 ?
Ca2 Bi3 Ca4 136.69(5) 10_454 8 ?
Ca2 Bi3 Ca4 139.30(4) 26_545 . ?
Ca2 Bi3 Ca4 138.28(4) 10_454 . ?
Ca3 Bi3 Ca1 125.07(5) 4_554 8 ?
Ca3 Bi3 Ca1 138.61(4) 4_554 . ?
Ca3 Bi3 Ca2 140.21(3) 4_554 10_454 ?
Ca3 Bi3 Ca2 72.69(4) 4_554 26_545 ?
Ca3 Bi3 Ca4 74.75(4) 4_554 5 ?
Ca3 Bi3 Ca4 67.85(4) 4_554 . ?
Ca3 Bi3 Ca4 71.32(4) 4_554 8 ?
Ca4 Bi3 Ca2 87.06(5) 8 26_545 ?
Ca4 Bi3 Ca2 85.10(5) 5 26_545 ?
Ca4 Bi3 Ca4 71.48(6) 8 . ?
Ca4 Bi3 Ca4 93.75(5) 5 . ?
Ca4 Bi3 Ca4 145.98(5) 5 8 ?
Ca1 Bi4 Ca1 142.76(6) . 10_454 ?
Ca1 Bi4 Ca1 120.22(7) . 15_444 ?
Ca1 Bi4 Ca1 72.57(6) 15_444 10_454 ?
Ca1 Bi4 Ca1 72.57(6) . 8 ?
Ca1 Bi4 Ca1 142.76(6) 15_444 8 ?
Ca1 Bi4 Ca1 120.22(7) 10_454 8 ?
Ca1 Bi4 Ca2 77.38(4) 15_444 10_454 ?
Ca1 Bi4 Ca2 142.77(4) 15_444 15_444 ?
Ca1 Bi4 Ca2 73.99(4) 10_454 8 ?
Ca1 Bi4 Ca2 73.99(4) 8 10_454 ?
Ca1 Bi4 Ca2 72.42(4) 8 15_444 ?
Ca1 Bi4 Ca2 77.38(4) . 8 ?
Ca1 Bi4 Ca2 72.42(4) 10_454 . ?
Ca1 Bi4 Ca2 142.77(4) . . ?
Ca1 Bi4 Ca2 77.38(4) 8 . ?
Ca1 Bi4 Ca2 77.38(4) 10_454 15_444 ?
Ca1 Bi4 Ca2 73.99(4) 15_444 . ?
Ca1 Bi4 Ca2 72.42(4) 15_444 8 ?
Ca1 Bi4 Ca2 142.77(4) 8 8 ?
Ca1 Bi4 Ca2 72.42(4) . 10_454 ?
Ca1 Bi4 Ca2 73.99(4) . 15_444 ?
Ca1 Bi4 Ca2 142.77(4) 10_454 10_454 ?
Ca1 Bi4 Bi1 119.89(3) . . ?
Ca1 Bi4 Bi1 119.89(3) 10_454 10_454 ?
Ca1 Bi4 Bi1 60.11(3) 10_454 . ?
Ca1 Bi4 Bi1 60.11(3) 8 . ?
Ca1 Bi4 Bi1 60.11(3) . 10_454 ?
Ca1 Bi4 Bi1 119.89(3) 8 10_454 ?
Ca1 Bi4 Bi1 119.89(3) 15_444 . ?
Ca1 Bi4 Bi1 60.11(3) 15_444 10_454 ?
Ca2 Bi4 Ca2 117.04(6) . 15_444 ?
Ca2 Bi4 Ca2 138.00(6) 10_454 15_444 ?
Ca2 Bi4 Ca2 117.04(6) 10_454 8 ?
Ca2 Bi4 Ca2 78.59(6) 15_444 8 ?
Ca2 Bi4 Ca2 78.60(6) . 10_454 ?
Ca2 Bi4 Ca2 138.00(6) . 8 ?
Bi1 Bi4 Ca2 121.48(3) 10_454 15_444 ?
Bi1 Bi4 Ca2 121.48(3) 10_454 . ?
Bi1 Bi4 Ca2 121.48(3) . 10_454 ?
Bi1 Bi4 Ca2 121.48(3) . 8 ?
Bi1 Bi4 Ca2 58.52(3) 10_454 10_454 ?
Bi1 Bi4 Ca2 58.52(3) 10_454 8 ?
Bi1 Bi4 Ca2 58.52(3) . 15_444 ?
Bi1 Bi4 Ca2 58.52(3) . . ?
Bi1 Bi4 Bi1 180.0 10_454 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.842(4) 8 ?
Ca1 Ca2 4.225(3) 8 ?
Ca1 Ca2 3.994(3) 10_454 ?
Ca1 Ca2 4.068(3) 15_444 ?
Ca1 Ca3 3.904(3) 18_556 ?
Ca1 Ca4 3.656(3) 8 ?
Ca1 Bi1 3.2975(19) 10_454 ?
Ca1 Bi2 3.2725(19) 8 ?
Ca1 Bi2 3.2977(19) 3_545 ?
Ca1 Bi3 3.2812(19) . ?
Ca1 Bi3 3.2682(19) 8 ?
Ca1 Bi4 3.2455(19) . ?
Ca2 Ca3 3.8677(19) 27_565 ?
Ca2 Ca4 3.924(3) 14_454 ?
Ca2 Al1 3.6996(19) 29_554 ?
Ca2 Bi1 3.3477(19) . ?
Ca2 Bi2 3.888(2) 14_454 ?
Ca2 Bi2 3.2245(19) 5 ?
Ca2 Bi3 3.3357(19) 26 ?
Ca2 Bi3 3.2197(19) 10_454 ?
Ca2 Bi4 3.5060(18) . ?
Ca3 Ca4 3.7933(19) . ?
Ca3 Ca4 3.7932(19) 6 ?
Ca3 Bi1 3.4163(4) 20_656 ?
Ca3 Bi1 3.4163(4) 25 ?
Ca3 Bi2 3.3431(19) 23_666 ?
Ca3 Bi2 3.3431(19) 20_656 ?
Ca3 Bi3 3.1875(18) 8 ?
Ca3 Bi3 3.1875(18) 3_545 ?
Ca4 Ca4 4.172(4) 8 ?
Ca4 Bi1 3.225(2) 20_656 ?
Ca4 Bi2 3.242(2) . ?
Ca4 Bi2 3.518(2) 20_656 ?
Ca4 Bi3 3.795(2) . ?
Ca4 Bi3 3.3168(19) 8 ?
Ca4 Bi3 3.2847(19) 5 ?
Al1 Bi2 2.8150(4) 3_545 ?
Al1 Bi2 2.8150(4) 12_454 ?
Al1 Bi2 2.8150(4) 18_556 ?
Al1 Bi2 2.8150(4) 25 ?
Bi1 Bi4 3.3366(6) . ?
