#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017847.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_2017847
loop_
_publ_author_name
'Kawano, Tetsuya'
'Yamane, Hisanori'
_publ_section_title
;
 Mg₅TiO₄(BO₃)₂
;
_journal_coeditor_code           KU3033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i92
_journal_page_last               i94
_journal_paper_doi               10.1107/S0108270110036577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Mg5 Ti O4 (B O3)2'
_chemical_formula_moiety         'B2 Mg5 O10 Ti'
_chemical_formula_structural     'B2 Mg5 O10 Ti'
_chemical_formula_sum            'B2 Mg5 O10 Ti'
_chemical_formula_weight         351.07
_chemical_name_systematic
;
pentamagnesium titanium(IV) tetraoxide bis(borate)
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2636(5)
_cell_length_b                   12.2989(5)
_cell_length_c                   3.01309(15)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      3.315
_cell_volume                     343.29(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3166
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.925380
_exptl_absorpt_correction_T_min  0.863851
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                413
_reflns_number_total             463
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3033.cif
_cod_data_source_block           I
_cod_database_code               2017847
_cod_database_fobs_code          2017847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.23863(5) 0.38402(4) 0.0000 0.0043(2) Uani d SP 0.50 . .
Mg Mg1 0.23863(5) 0.38402(4) 0.0000 0.0043(2) Uani d SP 0.50 . .
Mg Mg2 0.00149(7) 0.21804(6) 0.5000 0.0060(3) Uani d S 1 . .
Mg Mg3 0.0000 0.0000 0.0000 0.0083(3) Uani d S 1 . .
Mg Mg4 0.0000 0.5000 0.5000 0.0061(3) Uani d S 1 . .
O O1 0.12572(18) 0.14254(11) 0.0000 0.0071(4) Uani d S 1 . .
O O2 0.35021(16) 0.04263(12) 0.0000 0.0068(4) Uani d S 1 . .
O O3 0.35034(16) 0.23704(13) 0.0000 0.0070(4) Uani d S 1 . .
O O4 0.10946(19) 0.35677(11) 0.5000 0.0090(4) Uani d S 1 . .
O O5 0.38167(17) 0.42350(12) 0.5000 0.0080(4) Uani d S 1 . .
B B1 0.2745(3) 0.1398(2) 0.0000 0.0065(6) Uiso d S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Mg Mg 0.0486 0.0363 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.27 -0.35 12.24 0.0509
-1.98 2.66 8.57 0.0261
2.76 -3.69 0.27 0.0435
0.60 -8.57 3.97 0.0543
1.33 -5.17 8.64 0.0522
1.36 5.03 8.74 0.0461
0.01 9.26 0.00 0.0212
-1.36 4.91 -8.83 0.0437
-0.45 -8.90 -2.86 0.0644
2.92 -0.62 2.94 0.0367
-2.97 0.41 -1.91 0.0178
-2.93 0.59 -2.81 0.0189
0.78 2.33 -11.46 0.0766
-1.27 -1.14 -11.05 0.0672
1.22 -8.41 1.25 0.0515
1.64 -5.06 7.81 0.0510
0.01 7.40 7.40 0.0333
-0.94 8.74 1.28 0.0238
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
O4 Ti1/Mg1 O4 1_554 . 100.97(8) no
O4 Ti1/Mg1 O5 1_554 . 175.33(5) no
O4 Ti1/Mg1 O5 . . 82.57(5) no
O4 Ti1/Mg1 O5 1_554 1_554 82.57(5) no
O4 Ti1/Mg1 O5 . 1_554 175.33(5) no
O5 Ti1/Mg1 O5 . 1_554 93.74(7) no
O4 Ti1/Mg1 O3 1_554 . 98.94(5) no
O4 Ti1/Mg1 O3 . . 98.94(5) no
O5 Ti1/Mg1 O3 . . 83.41(5) no
O5 Ti1/Mg1 O3 1_554 . 83.41(5) no
O4 Ti1/Mg1 O2 1_554 7_665 85.41(5) no
O4 Ti1/Mg1 O2 . 7_665 85.41(5) no
O5 Ti1/Mg1 O2 . 7_665 91.88(5) no
O5 Ti1/Mg1 O2 1_554 7_665 91.88(5) no
O3 Ti1/Mg1 O2 . 7_665 173.08(6) no
O4 Ti1/Mg1 Mg3 1_554 3 127.95(4) no
O4 Ti1/Mg1 Mg3 . 3 127.95(4) no
O5 Ti1/Mg1 Mg3 . 3 47.74(3) no
O5 Ti1/Mg1 Mg3 1_554 3 47.74(3) no
O3 Ti1/Mg1 Mg3 . 3 90.71(4) no
O2 Ti1/Mg1 Mg3 7_665 3 82.37(4) no
O4 Ti1/Mg1 Ti1/Mg1 1_554 1_554 39.51(4) no
O4 Ti1/Mg1 Ti1/Mg1 . 1_554 140.49(4) no
O5 Ti1/Mg1 Ti1/Mg1 . 1_554 136.87(3) no
O5 Ti1/Mg1 Ti1/Mg1 1_554 1_554 43.13(3) no
O3 Ti1/Mg1 Ti1/Mg1 . 1_554 90 no
O2 Ti1/Mg1 Ti1/Mg1 7_665 1_554 90 no
Mg3 Ti1/Mg1 Ti1/Mg1 3 1_554 90 no
O4 Ti1/Mg1 Ti1/Mg1 1_554 1_556 140.49(4) no
O4 Ti1/Mg1 Ti1/Mg1 . 1_556 39.51(4) no
O5 Ti1/Mg1 Ti1/Mg1 . 1_556 43.13(3) no
O5 Ti1/Mg1 Ti1/Mg1 1_554 1_556 136.87(3) no
O3 Ti1/Mg1 Ti1/Mg1 . 1_556 90 no
O2 Ti1/Mg1 Ti1/Mg1 7_665 1_556 90 no
Mg3 Ti1/Mg1 Ti1/Mg1 3 1_556 90 no
Ti1/Mg1 Ti1/Mg1 Ti1/Mg1 1_554 1_556 180.00(4) no
O4 Ti1/Mg1 Mg4 1_554 1_554 41.46(4) no
O4 Ti1/Mg1 Mg4 . 1_554 91.00(5) no
O5 Ti1/Mg1 Mg4 . 1_554 136.06(5) no
O5 Ti1/Mg1 Mg4 1_554 1_554 89.70(4) no
O3 Ti1/Mg1 Mg4 . 1_554 140.41(3) no
O2 Ti1/Mg1 Mg4 7_665 1_554 44.20(3) no
Mg3 Ti1/Mg1 Mg4 3 1_554 112.918(15) no
Ti1/Mg1 Ti1/Mg1 Mg4 1_554 1_554 60.202(5) no
Ti1/Mg1 Ti1/Mg1 Mg4 1_556 1_554 119.798(5) no
O4 Mg2 O5 . 3_456 177.86(7) no
O4 Mg2 O1 . 1_556 95.95(6) no
O5 Mg2 O1 3_456 1_556 85.54(6) no
O4 Mg2 O1 . . 95.95(6) no
O5 Mg2 O1 3_456 . 85.54(6) no
O1 Mg2 O1 1_556 . 91.07(7) no
O4 Mg2 O3 . 3_455 96.24(6) no
O5 Mg2 O3 3_456 3_455 82.26(5) no
O1 Mg2 O3 1_556 3_455 167.79(7) no
O1 Mg2 O3 . 3_455 88.15(4) no
O4 Mg2 O3 . 3_456 96.24(6) no
O5 Mg2 O3 3_456 3_456 82.26(5) no
O1 Mg2 O3 1_556 3_456 88.15(4) no
O1 Mg2 O3 . 3_456 167.79(7) no
O3 Mg2 O3 3_455 3_456 90.05(6) no
O4 Mg2 Mg2 . 1_556 90 no
O5 Mg2 Mg2 3_456 1_556 90 no
O1 Mg2 Mg2 1_556 1_556 44.47(3) no
O1 Mg2 Mg2 . 1_556 135.53(3) no
O3 Mg2 Mg2 3_455 1_556 135.03(3) no
O3 Mg2 Mg2 3_456 1_556 44.97(3) no
O4 Mg2 Mg2 . 1_554 90 no
O5 Mg2 Mg2 3_456 1_554 90 no
O1 Mg2 Mg2 1_556 1_554 135.53(3) no
O1 Mg2 Mg2 . 1_554 44.47(3) no
O3 Mg2 Mg2 3_455 1_554 44.97(3) no
O3 Mg2 Mg2 3_456 1_554 135.03(3) no
Mg2 Mg2 Mg2 1_556 1_554 180 no
O4 Mg2 Mg3 . . 138.97(4) no
O5 Mg2 Mg3 3_456 . 42.48(3) no
O1 Mg2 Mg3 1_556 . 88.20(4) no
O1 Mg2 Mg3 . . 43.06(4) no
O3 Mg2 Mg3 3_455 . 82.92(4) no
O3 Mg2 Mg3 3_456 . 124.73(5) no
Mg2 Mg2 Mg3 1_556 . 119.327(7) no
Mg2 Mg2 Mg3 1_554 . 60.673(7) no
O4 Mg2 Mg3 . 1_556 138.97(4) no
O5 Mg2 Mg3 3_456 1_556 42.48(3) no
O1 Mg2 Mg3 1_556 1_556 43.06(4) no
O1 Mg2 Mg3 . 1_556 88.19(4) no
O3 Mg2 Mg3 3_455 1_556 124.73(5) no
O3 Mg2 Mg3 3_456 1_556 82.92(4) no
Mg2 Mg2 Mg3 1_556 1_556 60.673(7) no
Mg2 Mg2 Mg3 1_554 1_556 119.327(7) no
Mg3 Mg2 Mg3 . 1_556 58.653(15) no
O4 Mg2 Ti1/Mg1 . 3_455 137.75(4) no
O5 Mg2 Ti1/Mg1 3_456 3_455 40.78(3) no
O1 Mg2 Ti1/Mg1 1_556 3_455 126.29(5) no
O1 Mg2 Ti1/Mg1 . 3_455 84.50(4) no
O3 Mg2 Ti1/Mg1 3_455 3_455 41.51(4) no
O3 Mg2 Ti1/Mg1 3_456 3_455 86.16(4) no
Mg2 Mg2 Ti1/Mg1 1_556 3_455 118.808(8) no
Mg2 Mg2 Ti1/Mg1 1_554 3_455 61.192(8) no
Mg3 Mg2 Ti1/Mg1 . 3_455 53.876(13) no
Mg3 Mg2 Ti1/Mg1 1_556 3_455 83.25(2) no
O5 Mg3 O5 7_655 3_455 180.00(10) no
O5 Mg3 O5 7_655 7_654 92.41(6) no
O5 Mg3 O5 3_455 7_654 87.59(6) no
O5 Mg3 O5 7_655 3_456 87.59(6) no
O5 Mg3 O5 3_455 3_456 92.41(6) no
O5 Mg3 O5 7_654 3_456 180.00(10) no
O5 Mg3 O1 7_655 . 94.87(5) no
O5 Mg3 O1 3_455 . 85.13(5) no
O5 Mg3 O1 7_654 . 94.87(5) no
O5 Mg3 O1 3_456 . 85.13(5) no
O5 Mg3 O1 7_655 5 85.13(5) no
O5 Mg3 O1 3_455 5 94.87(5) no
O5 Mg3 O1 7_654 5 85.13(5) no
O5 Mg3 O1 3_456 5 94.87(5) no
O1 Mg3 O1 . 5 180.00(4) no
O5 Mg3 Ti1/Mg1 7_655 7_655 47.05(3) no
O5 Mg3 Ti1/Mg1 3_455 7_655 132.95(3) no
O5 Mg3 Ti1/Mg1 7_654 7_655 47.05(3) no
O5 Mg3 Ti1/Mg1 3_456 7_655 132.95(3) no
O1 Mg3 Ti1/Mg1 . 7_655 86.91(5) no
O1 Mg3 Ti1/Mg1 5 7_655 93.09(5) no
O5 Mg3 Ti1/Mg1 7_655 3_455 132.95(3) no
O5 Mg3 Ti1/Mg1 3_455 3_455 47.05(3) no
O5 Mg3 Ti1/Mg1 7_654 3_455 132.95(3) no
O5 Mg3 Ti1/Mg1 3_456 3_455 47.05(3) no
O1 Mg3 Ti1/Mg1 . 3_455 93.09(4) no
O1 Mg3 Ti1/Mg1 5 3_455 86.91(5) no
Ti1/Mg1 Mg3 Ti1/Mg1 7_655 3_455 180.00(2) no
O5 Mg3 Mg3 7_655 1_554 136.20(3) no
O5 Mg3 Mg3 3_455 1_554 43.80(3) no
O5 Mg3 Mg3 7_654 1_554 43.80(3) no
O5 Mg3 Mg3 3_456 1_554 136.20(3) no
O1 Mg3 Mg3 . 1_554 90 no
O1 Mg3 Mg3 5 1_554 90 no
Ti1/Mg1 Mg3 Mg3 7_655 1_554 90 no
Ti1/Mg1 Mg3 Mg3 3_455 1_554 90 no
O5 Mg3 Mg3 7_655 1_556 43.80(3) no
O5 Mg3 Mg3 3_455 1_556 136.20(3) no
O5 Mg3 Mg3 7_654 1_556 136.20(3) no
O5 Mg3 Mg3 3_456 1_556 43.80(3) no
O1 Mg3 Mg3 . 1_556 90 no
O1 Mg3 Mg3 5 1_556 90 no
Ti1/Mg1 Mg3 Mg3 7_655 1_556 90 no
Ti1/Mg1 Mg3 Mg3 3_455 1_556 90 no
Mg3 Mg3 Mg3 1_554 1_556 180 no
O4 Mg4 O4 . 5_566 180 no
O4 Mg4 O2 . 7_666 83.54(5) no
O4 Mg4 O2 5_566 7_666 96.46(5) no
O4 Mg4 O2 . 3_455 96.46(5) no
O4 Mg4 O2 5_566 3_455 83.54(5) no
O2 Mg4 O2 7_666 3_455 180 no
O4 Mg4 O2 . 7_665 83.54(5) no
O4 Mg4 O2 5_566 7_665 96.46(5) no
O2 Mg4 O2 7_666 7_665 90.89(6) no
O2 Mg4 O2 3_455 7_665 89.11(6) no
O4 Mg4 O2 . 3_456 96.46(5) no
O4 Mg4 O2 5_566 3_456 83.54(5) no
O2 Mg4 O2 7_666 3_456 89.11(6) no
O2 Mg4 O2 3_455 3_456 90.89(6) no
O2 Mg4 O2 7_665 3_456 180.00(8) no
O4 Mg4 Mg4 . 1_556 90 no
O4 Mg4 Mg4 5_566 1_556 90 no
O2 Mg4 Mg4 7_666 1_556 44.56(3) no
O2 Mg4 Mg4 3_455 1_556 135.44(3) no
O2 Mg4 Mg4 7_665 1_556 135.44(3) no
O2 Mg4 Mg4 3_456 1_556 44.56(3) no
O4 Mg4 Mg4 . 1_554 90 no
O4 Mg4 Mg4 5_566 1_554 90 no
O2 Mg4 Mg4 7_666 1_554 135.44(3) no
O2 Mg4 Mg4 3_455 1_554 44.56(3) no
O2 Mg4 Mg4 7_665 1_554 44.56(3) no
O2 Mg4 Mg4 3_456 1_554 135.44(3) no
Mg4 Mg4 Mg4 1_556 1_554 180 no
O4 Mg4 Ti1/Mg1 . 5_565 140.49(3) no
O4 Mg4 Ti1/Mg1 5_566 5_565 39.51(3) no
O2 Mg4 Ti1/Mg1 7_666 5_565 135.72(4) no
O2 Mg4 Ti1/Mg1 3_455 5_565 44.28(4) no
O2 Mg4 Ti1/Mg1 7_665 5_565 90.45(4) no
O2 Mg4 Ti1/Mg1 3_456 5_565 89.55(4) no
Mg4 Mg4 Ti1/Mg1 1_556 5_565 119.798(5) no
Mg4 Mg4 Ti1/Mg1 1_554 5_565 60.202(5) no
O4 Mg4 Ti1/Mg1 . 5_566 140.49(3) no
O4 Mg4 Ti1/Mg1 5_566 5_566 39.51(3) no
O2 Mg4 Ti1/Mg1 7_666 5_566 90.45(4) no
O2 Mg4 Ti1/Mg1 3_455 5_566 89.55(4) no
O2 Mg4 Ti1/Mg1 7_665 5_566 135.72(4) no
O2 Mg4 Ti1/Mg1 3_456 5_566 44.28(4) no
Mg4 Mg4 Ti1/Mg1 1_556 5_566 60.202(5) no
Mg4 Mg4 Ti1/Mg1 1_554 5_566 119.798(5) no
Ti1/Mg1 Mg4 Ti1/Mg1 5_565 5_566 59.596(10) no
B1 O1 Mg3 . . 122.18(14) no
B1 O1 Mg2 . 1_554 123.77(8) no
Mg3 O1 Mg2 . 1_554 93.71(6) no
B1 O1 Mg2 . . 123.77(8) no
Mg3 O1 Mg2 . . 93.71(6) no
Mg2 O1 Mg2 1_554 . 91.07(7) no
B1 O2 Mg4 . 3_556 123.09(8) no
B1 O2 Mg4 . 3 123.09(8) no
Mg4 O2 Mg4 3_556 3 90.89(6) no
B1 O2 Ti1/Mg1 . 7_655 126.73(15) no
Mg4 O2 Ti1/Mg1 3_556 7_655 91.53(5) no
Mg4 O2 Ti1/Mg1 3 7_655 91.52(5) no
B1 O3 Ti1/Mg1 . . 119.79(14) no
B1 O3 Mg2 . 3_556 123.82(8) no
Ti1/Mg1 O3 Mg2 . 3_556 95.83(6) no
B1 O3 Mg2 . 3 123.82(8) no
Ti1/Mg1 O3 Mg2 . 3 95.83(6) no
Mg2 O3 Mg2 3_556 3 90.05(6) no
Ti1/Mg1 O4 Ti1/Mg1 1_556 . 100.97(8) no
Ti1/Mg1 O4 Mg2 1_556 . 117.25(5) no
Ti1/Mg1 O4 Mg2 . . 117.25(5) no
Ti1/Mg1 O4 Mg4 1_556 . 99.03(5) no
Ti1/Mg1 O4 Mg4 . . 99.03(5) no
Mg2 O4 Mg4 . . 119.69(9) no
Ti1/Mg1 O5 Ti1/Mg1 . 1_556 93.74(7) no
Ti1/Mg1 O5 Mg2 . 3_556 98.44(6) no
Ti1/Mg1 O5 Mg2 1_556 3_556 98.44(6) no
Ti1/Mg1 O5 Mg3 . 3_556 165.91(9) no
Ti1/Mg1 O5 Mg3 1_556 3_556 85.203(14) no
Mg2 O5 Mg3 3_556 3_556 95.61(6) no
Ti1/Mg1 O5 Mg3 . 3 85.203(14) no
Ti1/Mg1 O5 Mg3 1_556 3 165.91(9) no
Mg2 O5 Mg3 3_556 3 95.61(6) no
Mg3 O5 Mg3 3_556 3 92.41(6) no
O1 B1 O2 . . 121.8(2) yes
O1 B1 O3 . . 119.00(19) yes
O2 B1 O3 . . 119.2(2) yes
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/Mg1 O4 1_554 1.9528(11) no
Ti1/Mg1 O4 . 1.9528(11) yes
Ti1/Mg1 O5 . 2.0643(11) yes
Ti1/Mg1 O5 1_554 2.0643(11) no
Ti1/Mg1 O3 . 2.0829(16) yes
Ti1/Mg1 O2 7_665 2.1172(16) yes
Ti1/Mg1 Mg3 3 2.8102(5) no
Ti1/Mg1 Ti1/Mg1 1_554 3.01309(15) no
Ti1/Mg1 Ti1/Mg1 1_556 3.01309(15) no
Ti1/Mg1 Mg4 1_554 3.0316(4) no
Mg2 O4 . 1.9778(16) yes
Mg2 O5 3_456 2.0645(17) yes
Mg2 O1 1_556 2.1110(12) no
Mg2 O1 . 2.1110(12) yes
Mg2 O3 3_455 2.1296(12) no
Mg2 O3 3_456 2.1296(12) yes
Mg2 Mg2 1_556 3.01309(15) no
Mg2 Mg2 1_554 3.01309(15) no
Mg2 Mg3 . 3.0759(7) no
Mg2 Mg3 1_556 3.0759(7) no
Mg2 Ti1/Mg1 3_455 3.1264(7) no
Mg3 O5 7_655 2.0872(11) no
Mg3 O5 3_455 2.0872(11) no
Mg3 O5 7_654 2.0872(11) no
Mg3 O5 3_456 2.0872(11) yes
Mg3 O1 . 2.1047(15) yes
Mg3 O1 5 2.1047(15) no
Mg3 Ti1/Mg1 7_655 2.8102(5) no
Mg3 Ti1/Mg1 3_455 2.8102(5) no
Mg3 Mg3 1_554 3.01309(15) no
Mg3 Mg3 1_556 3.01309(15) no
Mg4 O4 . 2.0326(15) yes
Mg4 O4 5_566 2.0326(15) no
Mg4 O2 7_666 2.1142(11) no
Mg4 O2 3_455 2.1142(11) no
Mg4 O2 7_665 2.1142(11) yes
Mg4 O2 3_456 2.1142(11) no
Mg4 Mg4 1_556 3.01309(15) no
Mg4 Mg4 1_554 3.01309(15) no
Mg4 Ti1/Mg1 5_565 3.0316(4) no
Mg4 Ti1/Mg1 5_566 3.0316(4) no
O1 B1 . 1.379(3) yes
O1 Mg2 1_554 2.1110(12) no
O2 B1 . 1.385(3) yes
O2 Mg4 3_556 2.1142(11) no
O2 Mg4 3 2.1142(11) no
O2 Ti1/Mg1 7_655 2.1172(16) no
O3 B1 . 1.387(3) yes
O3 Mg2 3_556 2.1296(12) no
O3 Mg2 3 2.1296(12) no
O4 Ti1/Mg1 1_556 1.9528(11) no
O5 Ti1/Mg1 1_556 2.0643(11) no
O5 Mg2 3_556 2.0645(17) no
O5 Mg3 3_556 2.0872(11) no
O5 Mg3 3 2.0872(11) no
