#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:07:47 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304735 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720413.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_7720413
loop_
_publ_author_name
'Hikita, Wataru'
'Sato, Mineo'
'Toda, Kenji'
_publ_section_title
;
 Crystal structure elucidation and luminescence properties of a
 blue-emitting BaMgSi₃O₈:Eu²⁺ phosphor
 with an alkali feldspar structure.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2148
_journal_page_last               2155
_journal_paper_doi               10.1039/d5dt02821c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Ba Mg O8 Si3'
_chemical_formula_weight         373.92
_chemical_name_systematic        BaMgSi3O8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-03-01T01:29:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-12-22 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.368(8)
_cell_angle_beta                 103.575(7)
_cell_angle_gamma                102.904(7)
_cell_formula_units_Z            2
_cell_length_a                   7.255(4)
_cell_length_b                   7.554(4)
_cell_length_c                   8.201(4)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_measurement_wavelength     0.71073
_cell_volume                     375.0(3)
_computing_data_collection       'NUMABS (Rigaku, 1999)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 13.66
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'quarter Χ-circle diffractometer'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_UB_11      0.146051
_diffrn_orient_matrix_UB_12      -0.010564
_diffrn_orient_matrix_UB_13      0.037775
_diffrn_orient_matrix_UB_21      0.085488
_diffrn_orient_matrix_UB_22      -0.038724
_diffrn_orient_matrix_UB_23      -0.122233
_diffrn_orient_matrix_UB_31      0.077069
_diffrn_orient_matrix_UB_32      0.101604
_diffrn_orient_matrix_UB_33      -0.063561
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3446
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.869
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+0.2796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.074
_reflns_Friedel_coverage         0
_reflns_number_gt                1528
_reflns_number_total             1697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02821c2.cif
_cod_data_source_block           shelx
_cod_database_code               7720413
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.844
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ba1 Ba 0.87097(5) 0.20995(5) 0.23892(4) 0.01201(11) Uani 1 1 d . . . . .
Si1 Si 0.3313(2) 0.0783(2) 0.32817(19) 0.0075(3) Uani 1 1 d . . . . .
Si2 Si 0.3674(2) 0.3049(2) 0.0945(2) 0.0076(3) Uani 1 1 d . . . . .
Si3 Si 0.2504(2) 0.6821(2) 0.3389(2) 0.0079(3) Uani 1 1 d . . . . .
Mg1 Mg 0.2098(3) 0.3167(3) 0.7015(2) 0.0087(3) Uani 1 1 d . . . . .
O1 O 0.0414(5) 0.6300(5) 0.3698(5) 0.0111(7) Uani 1 1 d . . . . .
O2 O 0.2889(5) 0.1076(5) 0.1361(5) 0.0109(7) Uani 1 1 d . . . . .
O3 O 0.1985(5) 0.1617(6) 0.4445(5) 0.0138(8) Uani 1 1 d . . . . .
O4 O 0.2669(6) 0.4666(6) 0.2075(6) 0.0166(8) Uani 1 1 d . . . . .
O5 O 0.6063(5) 0.4008(6) 0.1801(5) 0.0148(8) Uani 1 1 d . . . . .
O6 O 0.2580(6) 0.1994(6) 0.8684(5) 0.0136(8) Uani 1 1 d . . . . .
O7 O 0.2773(6) 0.8301(5) 0.2407(5) 0.0138(8) Uani 1 1 d . . . . .
O8 O 0.5738(5) 0.1930(6) 0.4478(5) 0.0144(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ba1 O6 121.55(11) . 2_656 ?
O5 Ba1 O3 155.85(11) . 1_655 ?
O6 Ba1 O3 76.21(11) 2_656 1_655 ?
O5 Ba1 O1 64.26(11) . 1_655 ?
O6 Ba1 O1 174.05(10) 2_656 1_655 ?
O3 Ba1 O1 97.86(11) 1_655 1_655 ?
O5 Ba1 O1 96.04(11) . 2_666 ?
O6 Ba1 O1 99.67(11) 2_656 2_666 ?
O3 Ba1 O1 62.93(11) 1_655 2_666 ?
O1 Ba1 O1 77.75(12) 1_655 2_666 ?
O5 Ba1 O2 94.71(11) . 2_655 ?
O6 Ba1 O2 54.68(11) 2_656 2_655 ?
O3 Ba1 O2 109.38(11) 1_655 2_655 ?
O1 Ba1 O2 128.25(11) 1_655 2_655 ?
O1 Ba1 O2 153.91(11) 2_666 2_655 ?
O5 Ba1 O8 66.64(11) . . ?
O6 Ba1 O8 80.48(11) 2_656 . ?
O3 Ba1 O8 104.14(11) 1_655 . ?
O1 Ba1 O8 101.73(10) 1_655 . ?
O1 Ba1 O8 51.84(10) 2_666 . ?
O2 Ba1 O8 112.46(10) 2_655 . ?
O5 Ba1 O4 103.02(11) . 1_655 ?
O6 Ba1 O4 126.32(10) 2_656 1_655 ?
O3 Ba1 O4 73.21(11) 1_655 1_655 ?
O1 Ba1 O4 50.14(10) 1_655 1_655 ?
O1 Ba1 O4 104.04(10) 2_666 1_655 ?
O2 Ba1 O4 96.56(10) 2_655 1_655 ?
O8 Ba1 O4 149.48(10) . 1_655 ?
O5 Ba1 Si2 106.67(9) . 2_655 ?
O6 Ba1 Si2 26.78(8) 2_656 2_655 ?
O3 Ba1 Si2 95.81(9) 1_655 2_655 ?
O1 Ba1 Si2 156.71(8) 1_655 2_655 ?
O1 Ba1 Si2 125.42(8) 2_666 2_655 ?
O2 Ba1 Si2 28.51(8) 2_655 2_655 ?
O8 Ba1 Si2 93.06(8) . 2_655 ?
O4 Ba1 Si2 117.43(7) 1_655 2_655 ?
O5 Ba1 Si3 81.35(9) . 2_666 ?
O6 Ba1 Si3 90.43(8) 2_656 2_666 ?
O3 Ba1 Si3 82.38(9) 1_655 2_666 ?
O1 Ba1 Si3 89.26(8) 1_655 2_666 ?
O1 Ba1 Si3 24.85(8) 2_666 2_666 ?
O2 Ba1 Si3 136.23(8) 2_655 2_666 ?
O8 Ba1 Si3 26.98(7) . 2_666 ?
O4 Ba1 Si3 126.93(7) 1_655 2_666 ?
Si2 Ba1 Si3 111.24(4) 2_655 2_666 ?
O5 Ba1 Mg1 31.80(8) . 2_666 ?
O6 Ba1 Mg1 153.27(9) 2_656 2_666 ?
O3 Ba1 Mg1 128.29(8) 1_655 2_666 ?
O1 Ba1 Mg1 32.48(8) 1_655 2_666 ?
O1 Ba1 Mg1 85.71(8) 2_666 2_666 ?
O2 Ba1 Mg1 114.94(8) 2_655 2_666 ?
O8 Ba1 Mg1 82.59(8) . 2_666 ?
O4 Ba1 Mg1 76.52(8) 1_655 2_666 ?
Si2 Ba1 Mg1 135.51(5) 2_655 2_666 ?
Si3 Ba1 Mg1 83.62(4) 2_666 2_666 ?
O5 Ba1 Si3 84.18(9) . 1_655 ?
O6 Ba1 Si3 151.60(9) 2_656 1_655 ?
O3 Ba1 Si3 83.46(9) 1_655 1_655 ?
O1 Ba1 Si3 24.17(8) 1_655 1_655 ?
O1 Ba1 Si3 88.21(8) 2_666 1_655 ?
O2 Ba1 Si3 116.52(8) 2_655 1_655 ?
O8 Ba1 Si3 124.24(8) . 1_655 ?
O4 Ba1 Si3 26.23(7) 1_655 1_655 ?
Si2 Ba1 Si3 141.85(4) 2_655 1_655 ?
Si3 Ba1 Si3 106.47(3) 2_666 1_655 ?
Mg1 Ba1 Si3 53.81(5) 2_666 1_655 ?
O3 Si1 O8 113.6(2) . . ?
O3 Si1 O7 113.6(2) . 1_545 ?
O8 Si1 O7 108.6(2) . 1_545 ?
O3 Si1 O2 111.7(2) . . ?
O8 Si1 O2 106.2(2) . . ?
O7 Si1 O2 102.5(2) 1_545 . ?
O3 Si1 Ba1 43.15(14) . 1_455 ?
O8 Si1 Ba1 139.23(15) . 1_455 ?
O7 Si1 Ba1 111.82(15) 1_545 1_455 ?
O2 Si1 Ba1 70.40(14) . 1_455 ?
O5 Si2 O6 117.9(2) . 1_554 ?
O5 Si2 O4 111.4(2) . . ?
O6 Si2 O4 111.9(2) 1_554 . ?
O5 Si2 O2 109.7(2) . . ?
O6 Si2 O2 101.50(19) 1_554 . ?
O4 Si2 O2 102.9(2) . . ?
O5 Si2 Mg1 108.82(16) . 1_554 ?
O6 Si2 Mg1 26.69(14) 1_554 1_554 ?
O4 Si2 Mg1 95.37(16) . 1_554 ?
O2 Si2 Mg1 126.96(14) . 1_554 ?
O5 Si2 Mg1 27.09(14) . 2_666 ?
O6 Si2 Mg1 119.01(15) 1_554 2_666 ?
O4 Si2 Mg1 87.91(15) . 2_666 ?
O2 Si2 Mg1 130.57(14) . 2_666 ?
Mg1 Si2 Mg1 99.04(6) 1_554 2_666 ?
O5 Si2 Ba1 119.52(15) . 2_655 ?
O6 Si2 Ba1 49.90(14) 1_554 2_655 ?
O4 Si2 Ba1 128.36(15) . 2_655 ?
O2 Si2 Ba1 53.05(13) . 2_655 ?
Mg1 Si2 Ba1 76.57(5) 1_554 2_655 ?
Mg1 Si2 Ba1 143.54(6) 2_666 2_655 ?
O1 Si3 O4 107.1(2) . . ?
O1 Si3 O7 114.9(2) . . ?
O4 Si3 O7 109.2(2) . . ?
O1 Si3 O8 105.8(2) . 2_666 ?
O4 Si3 O8 112.9(2) . 2_666 ?
O7 Si3 O8 107.0(2) . 2_666 ?
O1 Si3 Ba1 47.73(14) . 2_666 ?
O4 Si3 Ba1 124.12(16) . 2_666 ?
O7 Si3 Ba1 126.44(15) . 2_666 ?
O8 Si3 Ba1 58.03(14) 2_666 2_666 ?
O1 Si3 Ba1 45.69(13) . 1_455 ?
O4 Si3 Ba1 62.15(15) . 1_455 ?
O7 Si3 Ba1 136.63(15) . 1_455 ?
O8 Si3 Ba1 115.44(15) 2_666 1_455 ?
Ba1 Si3 Ba1 73.53(3) 2_666 1_455 ?
O6 Mg1 O3 117.50(18) . . ?
O6 Mg1 O5 110.94(18) . 2_666 ?
O3 Mg1 O5 111.17(18) . 2_666 ?
O6 Mg1 O1 121.84(17) . 2_566 ?
O3 Mg1 O1 96.15(17) . 2_566 ?
O5 Mg1 O1 96.86(17) 2_666 2_566 ?
O6 Mg1 Si2 22.07(11) . 1_556 ?
O3 Mg1 Si2 135.78(14) . 1_556 ?
O5 Mg1 Si2 90.16(13) 2_666 1_556 ?
O1 Mg1 Si2 120.07(13) 2_566 1_556 ?
O6 Mg1 Si2 98.20(13) . 2_666 ?
O3 Mg1 Si2 104.53(13) . 2_666 ?
O5 Mg1 Si2 21.75(12) 2_666 2_666 ?
O1 Mg1 Si2 118.53(13) 2_566 2_666 ?
Si2 Mg1 Si2 80.96(6) 1_556 2_666 ?
O6 Mg1 Ba1 133.10(13) . 2_666 ?
O3 Mg1 Ba1 109.41(13) . 2_666 ?
O5 Mg1 Ba1 47.52(12) 2_666 2_666 ?
O1 Mg1 Ba1 49.37(11) 2_566 2_666 ?
Si2 Mg1 Ba1 113.33(6) 1_556 2_666 ?
Si2 Mg1 Ba1 69.16(6) 2_666 2_666 ?
O6 Mg1 Ba1 142.54(13) . 1_455 ?
O3 Mg1 Ba1 47.74(12) . 1_455 ?
O5 Mg1 Ba1 106.41(13) 2_666 1_455 ?
O1 Mg1 Ba1 48.78(11) 2_566 1_455 ?
Si2 Mg1 Ba1 160.36(6) 1_556 1_455 ?
Si2 Mg1 Ba1 118.19(6) 2_666 1_455 ?
Ba1 Mg1 Ba1 73.04(4) 2_666 1_455 ?
O6 Mg1 Ba1 32.43(11) . 2_656 ?
O3 Mg1 Ba1 89.50(13) . 2_656 ?
O5 Mg1 Ba1 141.20(13) 2_666 2_656 ?
O1 Mg1 Ba1 113.75(12) 2_566 2_656 ?
Si2 Mg1 Ba1 54.47(4) 1_556 2_656 ?
Si2 Mg1 Ba1 123.45(6) 2_666 2_656 ?
Ba1 Mg1 Ba1 154.68(5) 2_666 2_656 ?
Ba1 Mg1 Ba1 111.61(4) 1_455 2_656 ?
Si3 O1 Mg1 135.1(2) . 2_566 ?
Si3 O1 Ba1 110.14(17) . 1_455 ?
Mg1 O1 Ba1 98.15(14) 2_566 1_455 ?
Si3 O1 Ba1 107.42(17) . 2_666 ?
Mg1 O1 Ba1 99.32(15) 2_566 2_666 ?
Ba1 O1 Ba1 102.25(12) 1_455 2_666 ?
Si1 O2 Si2 134.3(2) . . ?
Si1 O2 Ba1 125.78(18) . 2_655 ?
Si2 O2 Ba1 98.44(16) . 2_655 ?
Si1 O3 Mg1 142.2(2) . . ?
Si1 O3 Ba1 113.96(19) . 1_455 ?
Mg1 O3 Ba1 101.04(15) . 1_455 ?
Si3 O4 Si2 158.9(3) . . ?
Si3 O4 Ba1 91.62(16) . 1_455 ?
Si2 O4 Ba1 108.66(17) . 1_455 ?
Si2 O5 Mg1 131.2(2) . 2_666 ?
Si2 O5 Ba1 127.8(2) . . ?
Mg1 O5 Ba1 100.68(16) 2_666 . ?
Si2 O6 Mg1 131.2(2) 1_556 . ?
Si2 O6 Ba1 103.32(17) 1_556 2_656 ?
Mg1 O6 Ba1 125.38(17) . 2_656 ?
Si3 O7 Si1 131.1(3) . 1_565 ?
Si1 O8 Si3 144.8(3) . 2_666 ?
Si1 O8 Ba1 120.21(19) . . ?
Si3 O8 Ba1 94.99(16) 2_666 . ?
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
Ba1 O5 2.711(4) . ?
Ba1 O6 2.716(4) 2_656 ?
Ba1 O3 2.760(4) 1_655 ?
Ba1 O1 2.770(4) 1_655 ?
Ba1 O1 2.790(4) 2_666 ?
Ba1 O2 2.791(4) 2_655 ?
Ba1 O8 3.063(4) . ?
Ba1 O4 3.214(4) 1_655 ?
Ba1 Si2 3.455(2) 2_655 ?
Ba1 Si3 3.597(2) 2_666 ?
Ba1 Mg1 3.613(3) 2_666 ?
Ba1 Si3 3.634(2) 1_655 ?
Si1 O3 1.569(4) . ?
Si1 O8 1.626(4) . ?
Si1 O7 1.630(4) 1_545 ?
Si1 O2 1.644(4) . ?
Si2 O5 1.577(4) . ?
Si2 O6 1.600(4) 1_554 ?
Si2 O4 1.643(4) . ?
Si2 O2 1.667(4) . ?
Si2 Mg1 3.201(3) 1_554 ?
Si2 Mg1 3.203(3) 2_666 ?
Si3 O1 1.584(4) . ?
Si3 O4 1.607(4) . ?
Si3 O7 1.621(4) . ?
Si3 O8 1.638(4) 2_666 ?
Mg1 O6 1.912(4) . ?
Mg1 O3 1.933(4) . ?
Mg1 O5 1.937(4) 2_666 ?
Mg1 O1 1.960(4) 2_566 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Si3 O1 Mg1 -115.4(3) . . . 2_566 ?
O7 Si3 O1 Mg1 6.2(4) . . . 2_566 ?
O8 Si3 O1 Mg1 124.0(3) 2_666 . . 2_566 ?
Ba1 Si3 O1 Mg1 123.8(4) 2_666 . . 2_566 ?
Ba1 Si3 O1 Mg1 -125.6(4) 1_455 . . 2_566 ?
O4 Si3 O1 Ba1 10.3(2) . . . 1_455 ?
O7 Si3 O1 Ba1 131.81(19) . . . 1_455 ?
O8 Si3 O1 Ba1 -110.4(2) 2_666 . . 1_455 ?
Ba1 Si3 O1 Ba1 -110.6(2) 2_666 . . 1_455 ?
O4 Si3 O1 Ba1 120.86(19) . . . 2_666 ?
O7 Si3 O1 Ba1 -117.58(19) . . . 2_666 ?
O8 Si3 O1 Ba1 0.2(2) 2_666 . . 2_666 ?
Ba1 Si3 O1 Ba1 110.6(2) 1_455 . . 2_666 ?
O3 Si1 O2 Si2 80.2(4) . . . . ?
O8 Si1 O2 Si2 -44.1(4) . . . . ?
O7 Si1 O2 Si2 -157.9(3) 1_545 . . . ?
Ba1 Si1 O2 Si2 93.1(3) 1_455 . . . ?
O3 Si1 O2 Ba1 -116.9(2) . . . 2_655 ?
O8 Si1 O2 Ba1 118.8(2) . . . 2_655 ?
O7 Si1 O2 Ba1 5.0(3) 1_545 . . 2_655 ?
Ba1 Si1 O2 Ba1 -104.0(2) 1_455 . . 2_655 ?
O5 Si2 O2 Si1 53.3(4) . . . . ?
O6 Si2 O2 Si1 178.7(3) 1_554 . . . ?
O4 Si2 O2 Si1 -65.4(4) . . . . ?
Mg1 Si2 O2 Si1 -172.4(2) 1_554 . . . ?
Mg1 Si2 O2 Si1 33.1(4) 2_666 . . . ?
Ba1 Si2 O2 Si1 166.0(4) 2_655 . . . ?
O5 Si2 O2 Ba1 -112.67(19) . . . 2_655 ?
O6 Si2 O2 Ba1 12.73(19) 1_554 . . 2_655 ?
O4 Si2 O2 Ba1 128.64(17) . . . 2_655 ?
Mg1 Si2 O2 Ba1 21.6(2) 1_554 . . 2_655 ?
Mg1 Si2 O2 Ba1 -132.91(11) 2_666 . . 2_655 ?
O8 Si1 O3 Mg1 -18.3(5) . . . . ?
O7 Si1 O3 Mg1 106.3(4) 1_545 . . . ?
O2 Si1 O3 Mg1 -138.4(4) . . . . ?
Ba1 Si1 O3 Mg1 -156.3(5) 1_455 . . . ?
O8 Si1 O3 Ba1 137.98(19) . . . 1_455 ?
O7 Si1 O3 Ba1 -97.3(2) 1_545 . . 1_455 ?
O2 Si1 O3 Ba1 18.0(2) . . . 1_455 ?
O1 Si3 O4 Si2 -172.1(7) . . . . ?
O7 Si3 O4 Si2 62.9(8) . . . . ?
O8 Si3 O4 Si2 -56.1(8) 2_666 . . . ?
Ba1 Si3 O4 Si2 -122.0(7) 2_666 . . . ?
Ba1 Si3 O4 Si2 -163.8(9) 1_455 . . . ?
O1 Si3 O4 Ba1 -8.29(19) . . . 1_455 ?
O7 Si3 O4 Ba1 -133.34(16) . . . 1_455 ?
O8 Si3 O4 Ba1 107.73(18) 2_666 . . 1_455 ?
Ba1 Si3 O4 Ba1 41.82(17) 2_666 . . 1_455 ?
O5 Si2 O4 Si3 20.1(9) . . . . ?
O6 Si2 O4 Si3 -114.2(8) 1_554 . . . ?
O2 Si2 O4 Si3 137.6(8) . . . . ?
Mg1 Si2 O4 Si3 -92.6(8) 1_554 . . . ?
Mg1 Si2 O4 Si3 6.3(8) 2_666 . . . ?
Ba1 Si2 O4 Si3 -169.7(7) 2_655 . . . ?
O5 Si2 O4 Ba1 -142.79(18) . . . 1_455 ?
O6 Si2 O4 Ba1 82.9(2) 1_554 . . 1_455 ?
O2 Si2 O4 Ba1 -25.3(2) . . . 1_455 ?
Mg1 Si2 O4 Ba1 104.56(13) 1_554 . . 1_455 ?
Mg1 Si2 O4 Ba1 -156.55(13) 2_666 . . 1_455 ?
Ba1 Si2 O4 Ba1 27.5(2) 2_655 . . 1_455 ?
O6 Si2 O5 Mg1 99.9(3) 1_554 . . 2_666 ?
O4 Si2 O5 Mg1 -31.5(4) . . . 2_666 ?
O2 Si2 O5 Mg1 -144.7(3) . . . 2_666 ?
Mg1 Si2 O5 Mg1 72.4(3) 1_554 . . 2_666 ?
Ba1 Si2 O5 Mg1 157.3(2) 2_655 . . 2_666 ?
O6 Si2 O5 Ba1 -88.6(3) 1_554 . . . ?
O4 Si2 O5 Ba1 140.1(2) . . . . ?
O2 Si2 O5 Ba1 26.8(3) . . . . ?
Mg1 Si2 O5 Ba1 -116.0(2) 1_554 . . . ?
Mg1 Si2 O5 Ba1 171.6(5) 2_666 . . . ?
Ba1 Si2 O5 Ba1 -31.1(3) 2_655 . . . ?
O1 Si3 O7 Si1 77.2(4) . . . 1_565 ?
O4 Si3 O7 Si1 -162.4(3) . . . 1_565 ?
O8 Si3 O7 Si1 -39.9(4) 2_666 . . 1_565 ?
Ba1 Si3 O7 Si1 22.6(4) 2_666 . . 1_565 ?
Ba1 Si3 O7 Si1 128.2(3) 1_455 . . 1_565 ?
O3 Si1 O8 Si3 26.8(5) . . . 2_666 ?
O7 Si1 O8 Si3 -100.6(5) 1_545 . . 2_666 ?
O2 Si1 O8 Si3 149.9(4) . . . 2_666 ?
Ba1 Si1 O8 Si3 71.3(5) 1_455 . . 2_666 ?
O3 Si1 O8 Ba1 -154.3(2) . . . . ?
O7 Si1 O8 Ba1 78.3(2) 1_545 . . . ?
O2 Si1 O8 Ba1 -31.2(3) . . . . ?
Ba1 Si1 O8 Ba1 -109.8(2) 1_455 . . . ?
