#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:33:14 +0300 (Sun, 05 May 2024) $
#$Revision: 291559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571332.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_1571332
loop_
_publ_author_name
'Wang, Linan'
'Chu, Dongdong'
'Yang, Zhihua'
'Li, Junjie'
'Pan, Shilie'
_publ_section_title
;
 Wide band gap selenide infrared nonlinear optical materials
 AIIMg₆Ga₆Se₁₆ with strong SHG
 responses and high laser-induced damage thresholds.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6577
_journal_page_last               6582
_journal_paper_doi               10.1039/d4sc00334a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Ba1 Ga6 Mg6 Se16'
_chemical_formula_sum            'Ba Ga6 Mg6 Se16'
_chemical_formula_weight         1964.88
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.7326(6)
_cell_length_b                   17.7326(6)
_cell_length_c                   7.7899(3)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.482
_cell_volume                     2121.33(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      300.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21729
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.297
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.719
_exptl_absorpt_correction_T_max  0.0444
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1671 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.3514.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.614
_exptl_crystal_description       block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.481
_refine_ls_abs_structure_details
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(12)
_refine_ls_extinction_coef       0.00030(5)
_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   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0261
_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/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2632
_reflns_number_total             3453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00334a2.cif
_cod_data_source_block           02203
_cod_depositor_comments
'Adding full bibliography for 1571332--1571334.cif.'
_cod_original_cell_volume        2121.33(17)
_cod_database_code               1571332
_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   0.375
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.487(3)
 0.513(3)
2. Others
 Fixed Sof: Ba3(0.15) Ba4(0.01667)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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 0.333333 0.666667 1.000000 0.0235(6) Uani 1 6 d S T P . .
Ba2 Ba 0.666667 0.333333 0.000000 0.0227(6) Uani 1 6 d S T P . .
Ba3 Ba 0.000000 0.000000 0.000000 0.0206(6) Uani 0.9 6 d S T P . .
Ba4 Ba 0.000000 0.000000 0.500000 0.028(5) Uiso 0.1 6 d S . P . .
Mg1 Mg 0.3750(6) 0.4626(5) 0.500000 0.0197(17) Uani 1 2 d S T P . .
Mg2 Mg 0.7117(6) 0.5823(6) 0.500000 0.0231(18) Uani 1 2 d S T P . .
Mg3 Mg 0.3852(6) 0.4656(6) 0.000000 0.025(2) Uani 1 2 d S T P . .
Mg4 Mg 0.7199(6) 0.5890(6) 0.000000 0.0245(17) Uani 1 2 d S T P . .
Mg5 Mg 0.0597(6) 0.2547(5) 0.000000 0.0235(18) Uani 1 2 d S T P . .
Mg6 Mg 0.0510(5) 0.2467(6) 0.500000 0.0234(19) Uani 1 2 d S T P . .
Ga1 Ga 0.55299(12) 0.68933(10) 0.7477(3) 0.0177(4) Uani 1 1 d . . . . .
Ga2 Ga 0.47859(11) 0.36343(12) 0.2539(3) 0.0181(5) Uani 1 1 d . . . . .
Ga3 Ga 0.22686(11) 0.19041(11) 0.2522(3) 0.0168(3) Uani 1 1 d . . . . .
Se1 Se 0.58069(16) 0.7838(2) 1.000000 0.0184(5) Uani 1 2 d S T P . .
Se2 Se 0.40953(12) 0.57328(12) 0.7489(2) 0.0185(3) Uani 1 1 d . . . . .
Se3 Se 0.58956(16) 0.78635(18) 0.500000 0.0164(5) Uani 1 2 d S T P . .
Se4 Se 0.67816(10) 0.67173(10) 0.7517(4) 0.0163(3) Uani 1 1 d . . . . .
Se5 Se 0.5411(2) 0.4567(2) 0.000000 0.0186(5) Uani 1 2 d S T P . .
Se6 Se 0.49705(10) 0.24159(11) 0.2514(2) 0.0197(3) Uani 1 1 d . . . . .
Se7 Se 0.5364(2) 0.4615(2) 0.500000 0.0183(5) Uani 1 2 d S T P . .
Se8 Se 0.33313(9) 0.34322(9) 0.2489(4) 0.0173(3) Uani 1 1 d . . . . .
Se9 Se 0.08491(12) 0.16930(12) 0.25072(19) 0.0200(3) Uani 1 1 d . . . . .
Se10 Se 0.24953(17) 0.1235(2) 0.000000 0.0187(5) Uani 1 2 d S T P . .
Se11 Se 0.25805(16) 0.1277(2) 0.500000 0.0180(5) Uani 1 2 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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Se Se -0.0929 2.2259 '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
Mg3 Ba1 Mg3 120.000(2) 3_566 1_556 ?
Mg3 Ba1 Mg3 120.0 3_566 2_666 ?
Mg3 Ba1 Mg3 120.000(2) 2_666 1_556 ?
Se1 Ba1 Mg3 162.95(13) 2_665 1_556 ?
Se1 Ba1 Mg3 42.95(13) . 2_666 ?
Se1 Ba1 Mg3 77.05(13) 3_565 3_566 ?
Se1 Ba1 Mg3 42.95(13) 3_565 1_556 ?
Se1 Ba1 Mg3 162.95(13) . 3_566 ?
Se1 Ba1 Mg3 77.05(13) 2_665 2_666 ?
Se1 Ba1 Mg3 162.95(13) 3_565 2_666 ?
Se1 Ba1 Mg3 42.95(13) 2_665 3_566 ?
Se1 Ba1 Mg3 77.05(13) . 1_556 ?
Se1 Ba1 Se1 120.0 2_665 3_565 ?
Se1 Ba1 Se1 120.0 3_565 . ?
Se1 Ba1 Se1 120.0 2_665 . ?
Se2 Ba1 Mg3 101.59(10) 6_567 1_556 ?
Se2 Ba1 Mg3 124.77(9) 2_665 1_556 ?
Se2 Ba1 Mg3 101.59(10) 3_565 1_556 ?
Se2 Ba1 Mg3 124.77(9) 5_667 1_556 ?
Se2 Ba1 Mg3 39.54(5) 4_557 1_556 ?
Se2 Ba1 Mg3 39.54(5) 6_567 3_566 ?
Se2 Ba1 Mg3 39.54(5) 2_665 2_666 ?
Se2 Ba1 Mg3 101.59(10) 4_557 2_666 ?
Se2 Ba1 Mg3 124.77(9) 3_565 2_666 ?
Se2 Ba1 Mg3 39.54(5) . 1_556 ?
Se2 Ba1 Mg3 39.54(5) 5_667 2_666 ?
Se2 Ba1 Mg3 124.77(9) . 3_566 ?
Se2 Ba1 Mg3 124.77(9) 4_557 3_566 ?
Se2 Ba1 Mg3 39.54(5) 3_565 3_566 ?
Se2 Ba1 Mg3 124.77(9) 6_567 2_666 ?
Se2 Ba1 Mg3 101.59(10) . 2_666 ?
Se2 Ba1 Mg3 101.59(10) 2_665 3_566 ?
Se2 Ba1 Mg3 101.59(10) 5_667 3_566 ?
Se2 Ba1 Se1 67.63(5) 4_557 . ?
Se2 Ba1 Se1 143.11(3) 4_557 2_665 ?
Se2 Ba1 Se1 143.11(3) 3_565 . ?
Se2 Ba1 Se1 65.22(5) 2_665 . ?
Se2 Ba1 Se1 65.22(5) . 3_565 ?
Se2 Ba1 Se1 65.22(5) 4_557 3_565 ?
Se2 Ba1 Se1 65.22(5) 5_667 . ?
Se2 Ba1 Se1 65.22(5) 3_565 2_665 ?
Se2 Ba1 Se1 67.62(5) 2_665 2_665 ?
Se2 Ba1 Se1 143.11(3) 2_665 3_565 ?
Se2 Ba1 Se1 143.11(3) . 2_665 ?
Se2 Ba1 Se1 65.22(5) 6_567 2_665 ?
Se2 Ba1 Se1 67.63(5) . . ?
Se2 Ba1 Se1 143.11(3) 6_567 . ?
Se2 Ba1 Se1 67.62(5) 6_567 3_565 ?
Se2 Ba1 Se1 67.62(5) 5_667 2_665 ?
Se2 Ba1 Se1 143.11(3) 5_667 3_565 ?
Se2 Ba1 Se1 67.62(5) 3_565 3_565 ?
Se2 Ba1 Se2 87.72(4) 3_565 2_665 ?
Se2 Ba1 Se2 73.72(6) 3_565 6_567 ?
Se2 Ba1 Se2 132.838(19) 3_565 5_667 ?
Se2 Ba1 Se2 87.72(4) 6_567 4_557 ?
Se2 Ba1 Se2 87.72(4) 6_567 5_667 ?
Se2 Ba1 Se2 73.72(6) . 4_557 ?
Se2 Ba1 Se2 87.72(4) 3_565 . ?
Se2 Ba1 Se2 132.838(19) 6_567 2_665 ?
Se2 Ba1 Se2 132.837(19) 6_567 . ?
Se2 Ba1 Se2 87.72(4) 5_667 4_557 ?
Se2 Ba1 Se2 132.838(19) 5_667 . ?
Se2 Ba1 Se2 73.72(6) 5_667 2_665 ?
Se2 Ba1 Se2 87.72(4) 2_665 . ?
Se2 Ba1 Se2 132.838(19) 3_565 4_557 ?
Se2 Ba1 Se2 132.838(19) 2_665 4_557 ?
Mg4 Ba2 Mg4 120.0 2_655 . ?
Mg4 Ba2 Mg4 120.0 3_665 . ?
Mg4 Ba2 Mg4 120.0 3_665 2_655 ?
Se5 Ba2 Mg4 41.67(13) . . ?
Se5 Ba2 Mg4 161.67(13) 3_665 2_655 ?
Se5 Ba2 Mg4 161.67(13) . 3_665 ?
Se5 Ba2 Mg4 78.33(13) 2_655 3_665 ?
Se5 Ba2 Mg4 41.67(13) 2_655 2_655 ?
Se5 Ba2 Mg4 161.67(13) 2_655 . ?
Se5 Ba2 Mg4 78.33(13) 3_665 . ?
Se5 Ba2 Mg4 41.67(13) 3_665 3_665 ?
Se5 Ba2 Mg4 78.33(13) . 2_655 ?
Se5 Ba2 Se5 120.0 2_655 3_665 ?
Se5 Ba2 Se5 120.0 2_655 . ?
Se5 Ba2 Se5 120.0 3_665 . ?
Se6 Ba2 Mg4 39.74(5) 6_665 . ?
Se6 Ba2 Mg4 125.06(9) . 3_665 ?
Se6 Ba2 Mg4 101.21(11) 3_665 3_665 ?
Se6 Ba2 Mg4 101.21(11) 5_655 2_655 ?
Se6 Ba2 Mg4 125.06(9) 4 3_665 ?
Se6 Ba2 Mg4 125.06(9) 5_655 . ?
Se6 Ba2 Mg4 101.21(11) 6_665 3_665 ?
Se6 Ba2 Mg4 125.06(9) 6_665 2_655 ?
Se6 Ba2 Mg4 125.06(9) 3_665 2_655 ?
Se6 Ba2 Mg4 39.75(5) 2_655 3_665 ?
Se6 Ba2 Mg4 125.06(9) 2_655 . ?
Se6 Ba2 Mg4 39.74(5) 3_665 . ?
Se6 Ba2 Mg4 101.21(11) 4 . ?
Se6 Ba2 Mg4 39.75(5) 5_655 3_665 ?
Se6 Ba2 Mg4 39.74(5) . 2_655 ?
Se6 Ba2 Mg4 101.21(11) 2_655 2_655 ?
Se6 Ba2 Mg4 39.74(5) 4 2_655 ?
Se6 Ba2 Mg4 101.21(11) . . ?
Se6 Ba2 Se5 64.63(4) 6_665 . ?
Se6 Ba2 Se5 68.26(5) 6_665 3_665 ?
Se6 Ba2 Se5 143.02(3) 2_655 . ?
Se6 Ba2 Se5 68.26(5) 4 . ?
Se6 Ba2 Se5 68.26(5) 3_665 3_665 ?
Se6 Ba2 Se5 64.63(4) 3_665 . ?
Se6 Ba2 Se5 68.26(5) . . ?
Se6 Ba2 Se5 68.26(5) 2_655 2_655 ?
Se6 Ba2 Se5 64.63(4) 4 2_655 ?
Se6 Ba2 Se5 143.02(3) 4 3_665 ?
Se6 Ba2 Se5 143.02(3) 3_665 2_655 ?
Se6 Ba2 Se5 68.26(5) 5_655 2_655 ?
Se6 Ba2 Se5 143.02(3) 6_665 2_655 ?
Se6 Ba2 Se5 143.02(3) 5_655 . ?
Se6 Ba2 Se5 64.63(4) 5_655 3_665 ?
Se6 Ba2 Se5 64.63(4) . 2_655 ?
Se6 Ba2 Se5 143.02(3) . 3_665 ?
Se6 Ba2 Se5 64.63(4) 2_655 3_665 ?
Se6 Ba2 Se6 132.870(18) 2_655 4 ?
Se6 Ba2 Se6 73.82(6) 3_665 6_665 ?
Se6 Ba2 Se6 87.65(4) 2_655 . ?
Se6 Ba2 Se6 87.65(4) 2_655 3_665 ?
Se6 Ba2 Se6 73.82(6) 2_655 5_655 ?
Se6 Ba2 Se6 132.870(18) 2_655 6_665 ?
Se6 Ba2 Se6 132.868(18) . 6_665 ?
Se6 Ba2 Se6 87.65(4) 5_655 4 ?
Se6 Ba2 Se6 87.65(4) 4 6_665 ?
Se6 Ba2 Se6 87.65(4) . 3_665 ?
Se6 Ba2 Se6 87.65(4) 5_655 6_665 ?
Se6 Ba2 Se6 73.82(6) . 4 ?
Se6 Ba2 Se6 132.867(18) 4 3_665 ?
Se6 Ba2 Se6 132.869(18) 5_655 . ?
Se6 Ba2 Se6 132.870(18) 5_655 3_665 ?
Ba4 Ba3 Ba4 180.0 1_554 . ?
Ba4 Ba3 Mg5 90.0 1_554 2 ?
Ba4 Ba3 Mg5 90.0 . 2 ?
Se9 Ba3 Ba4 126.91(3) 3 1_554 ?
Se9 Ba3 Ba4 53.09(3) 6 1_554 ?
Se9 Ba3 Ba4 53.09(3) 3 . ?
Se9 Ba3 Ba4 53.09(3) 4 1_554 ?
Se9 Ba3 Ba4 126.91(3) 4 . ?
Se9 Ba3 Ba4 126.91(3) 6 . ?
Se9 Ba3 Ba4 53.09(3) . . ?
Se9 Ba3 Ba4 53.09(3) 2 . ?
Se9 Ba3 Ba4 53.09(3) 5 1_554 ?
Se9 Ba3 Ba4 126.91(3) 2 1_554 ?
Se9 Ba3 Ba4 126.91(3) 5 . ?
Se9 Ba3 Ba4 126.91(3) . 1_554 ?
Se9 Ba3 Mg5 125.88(9) . 2 ?
Se9 Ba3 Mg5 40.18(6) 2 2 ?
Se9 Ba3 Mg5 100.24(11) 6 2 ?
Se9 Ba3 Mg5 40.18(5) 5 2 ?
Se9 Ba3 Mg5 125.88(9) 4 2 ?
Se9 Ba3 Mg5 100.24(11) 3 2 ?
Se9 Ba3 Se9 132.871(19) 2 6 ?
Se9 Ba3 Se9 132.873(19) . 6 ?
Se9 Ba3 Se9 132.871(19) 4 3 ?
Se9 Ba3 Se9 87.64(4) 4 6 ?
Se9 Ba3 Se9 132.871(19) 5 3 ?
Se9 Ba3 Se9 73.83(6) 6 3 ?
Se9 Ba3 Se9 87.64(4) 2 . ?
Se9 Ba3 Se9 132.874(19) 5 . ?
Se9 Ba3 Se9 87.64(4) 5 6 ?
Se9 Ba3 Se9 87.64(4) . 3 ?
Se9 Ba3 Se9 73.83(6) 5 2 ?
Se9 Ba3 Se9 73.83(6) 4 . ?
Se9 Ba3 Se9 87.64(4) 5 4 ?
Se9 Ba3 Se9 132.875(19) 4 2 ?
Se9 Ba3 Se9 87.64(4) 2 3 ?
Se9 Ba3 Se10 66.61(5) 3 3 ?
Se9 Ba3 Se10 143.09(3) 6 2 ?
Se9 Ba3 Se10 143.09(3) 3 2 ?
Se9 Ba3 Se10 66.61(5) 6 3 ?
Se9 Ba3 Se10 66.26(5) 6 . ?
Se9 Ba3 Se10 66.26(5) 3 . ?
Se9 Ba3 Se10 143.08(3) 5 . ?
Se9 Ba3 Se10 66.61(5) 5 2 ?
Se9 Ba3 Se10 66.26(5) . 2 ?
Se9 Ba3 Se10 66.61(5) . . ?
Se9 Ba3 Se10 143.08(3) 4 3 ?
Se9 Ba3 Se10 66.26(5) 4 2 ?
Se9 Ba3 Se10 143.09(3) . 3 ?
Se9 Ba3 Se10 66.26(5) 2 3 ?
Se9 Ba3 Se10 66.61(5) 4 . ?
Se9 Ba3 Se10 66.61(5) 2 2 ?
Se9 Ba3 Se10 143.08(3) 2 . ?
Se9 Ba3 Se10 66.26(5) 5 3 ?
Se10 Ba3 Ba4 90.0 . 1_554 ?
Se10 Ba3 Ba4 90.0 2 1_554 ?
Se10 Ba3 Ba4 90.0 3 1_554 ?
Se10 Ba3 Ba4 90.0 3 . ?
Se10 Ba3 Ba4 90.0 2 . ?
Se10 Ba3 Ba4 90.0 . . ?
Se10 Ba3 Mg5 162.62(13) . 2 ?
Se10 Ba3 Mg5 42.62(13) 3 2 ?
Se10 Ba3 Mg5 77.38(13) 2 2 ?
Se10 Ba3 Se10 120.0 3 2 ?
Se10 Ba3 Se10 120.0 3 . ?
Se10 Ba3 Se10 120.0 2 . ?
Ba3 Ba4 Ba3 180.0 1_556 . ?
Ba3 Ba4 Mg6 90.0 1_556 2 ?
Ba3 Ba4 Mg6 90.0 . 3 ?
Ba3 Ba4 Mg6 90.0 . . ?
Ba3 Ba4 Mg6 90.0 . 2 ?
Ba3 Ba4 Mg6 90.0 1_556 . ?
Ba3 Ba4 Mg6 90.0 1_556 3 ?
Mg6 Ba4 Mg6 120.0 . 3 ?
Mg6 Ba4 Mg6 120.0 . 2 ?
Mg6 Ba4 Mg6 120.0 2 3 ?
Se9 Ba4 Ba3 126.76(3) 6_556 . ?
Se9 Ba4 Ba3 126.76(3) . 1_556 ?
Se9 Ba4 Ba3 53.24(3) 4_556 1_556 ?
Se9 Ba4 Ba3 53.24(3) 6_556 1_556 ?
Se9 Ba4 Ba3 126.76(3) 2 1_556 ?
Se9 Ba4 Ba3 53.24(3) 5_556 1_556 ?
Se9 Ba4 Ba3 126.76(3) 4_556 . ?
Se9 Ba4 Ba3 53.24(3) 3 . ?
Se9 Ba4 Ba3 126.76(3) 5_556 . ?
Se9 Ba4 Ba3 126.76(3) 3 1_556 ?
Se9 Ba4 Ba3 53.24(3) 2 . ?
Se9 Ba4 Ba3 53.24(3) . . ?
Se9 Ba4 Mg6 127.08(8) 4_556 2 ?
Se9 Ba4 Mg6 40.68(6) 3 3 ?
Se9 Ba4 Mg6 127.08(8) 3 . ?
Se9 Ba4 Mg6 40.68(6) 6_556 3 ?
Se9 Ba4 Mg6 127.08(8) 6_556 . ?
Se9 Ba4 Mg6 40.68(6) 5_556 2 ?
Se9 Ba4 Mg6 127.08(8) . 2 ?
Se9 Ba4 Mg6 127.08(8) 5_556 3 ?
Se9 Ba4 Mg6 98.94(10) . 3 ?
Se9 Ba4 Mg6 40.68(6) . . ?
Se9 Ba4 Mg6 98.95(10) 5_556 . ?
Se9 Ba4 Mg6 40.68(6) 2 2 ?
Se9 Ba4 Mg6 40.68(6) 4_556 . ?
Se9 Ba4 Mg6 98.94(10) 6_556 2 ?
Se9 Ba4 Mg6 98.95(10) 2 . ?
Se9 Ba4 Mg6 98.94(10) 4_556 3 ?
Se9 Ba4 Mg6 98.94(10) 3 2 ?
Se9 Ba4 Mg6 127.08(8) 2 3 ?
Se9 Ba4 Se9 87.87(4) 2 3 ?
Se9 Ba4 Se9 73.51(6) 4_556 . ?
Se9 Ba4 Se9 73.51(6) 2 5_556 ?
Se9 Ba4 Se9 87.87(4) 2 . ?
Se9 Ba4 Se9 132.772(19) 2 4_556 ?
Se9 Ba4 Se9 132.769(19) . 6_556 ?
Se9 Ba4 Se9 87.87(4) . 3 ?
Se9 Ba4 Se9 132.768(19) 4_556 3 ?
Se9 Ba4 Se9 73.51(6) 6_556 3 ?
Se9 Ba4 Se9 132.770(19) 5_556 . ?
Se9 Ba4 Se9 87.87(4) 5_556 6_556 ?
Se9 Ba4 Se9 132.768(19) 5_556 3 ?
Se9 Ba4 Se9 87.87(4) 4_556 6_556 ?
Se9 Ba4 Se9 87.87(4) 4_556 5_556 ?
Se9 Ba4 Se9 132.768(19) 2 6_556 ?
Se2 Mg1 Se2 96.2(3) 4_556 . ?
Se2 Mg1 Se3 92.9(2) . 3_565 ?
Se2 Mg1 Se3 92.9(2) 4_556 3_565 ?
Se2 Mg1 Se7 98.4(2) 4_556 . ?
Se2 Mg1 Se7 98.4(2) . . ?
Se2 Mg1 Se8 85.43(7) . 4_556 ?
Se2 Mg1 Se8 177.6(3) 4_556 4_556 ?
Se2 Mg1 Se8 177.6(3) . . ?
Se2 Mg1 Se8 85.43(7) 4_556 . ?
Se3 Mg1 Se7 163.1(3) 3_565 . ?
Se8 Mg1 Se3 85.4(2) 4_556 3_565 ?
Se8 Mg1 Se3 85.4(2) . 3_565 ?
Se8 Mg1 Se7 83.0(2) 4_556 . ?
Se8 Mg1 Se7 83.0(2) . . ?
Se8 Mg1 Se8 92.9(3) . 4_556 ?
Se4 Mg2 Mg6 50.44(16) . 2_665 ?
Se4 Mg2 Mg6 50.44(16) 4_556 2_665 ?
Se4 Mg2 Se4 90.3(3) 4_556 . ?
Se4 Mg2 Se11 79.3(2) . 3_665 ?
Se4 Mg2 Se11 79.3(2) 4_556 3_665 ?
Se6 Mg2 Mg6 127.1(2) 6_666 2_665 ?
Se6 Mg2 Mg6 127.1(2) 3_665 2_665 ?
Se6 Mg2 Se4 177.5(3) 6_666 4_556 ?
Se6 Mg2 Se4 177.5(3) 3_665 . ?
Se6 Mg2 Se4 87.32(6) 3_665 4_556 ?
Se6 Mg2 Se4 87.32(6) 6_666 . ?
Se6 Mg2 Se6 95.1(3) 3_665 6_666 ?
Se6 Mg2 Se7 92.8(2) 3_665 . ?
Se6 Mg2 Se7 92.8(2) 6_666 . ?
Se6 Mg2 Se11 99.4(3) 6_666 3_665 ?
Se6 Mg2 Se11 99.4(3) 3_665 3_665 ?
Se7 Mg2 Mg6 112.5(3) . 2_665 ?
Se7 Mg2 Se4 87.9(2) . . ?
Se7 Mg2 Se4 87.9(2) . 4_556 ?
Se7 Mg2 Se11 161.8(4) . 3_665 ?
Se11 Mg2 Mg6 49.3(2) 3_665 2_665 ?
Se1 Mg3 Ba1 62.97(18) 3_564 1_554 ?
Se2 Mg3 Ba1 52.58(17) 1_554 1_554 ?
Se2 Mg3 Ba1 52.58(17) 4_556 1_554 ?
Se2 Mg3 Se1 87.8(2) 1_554 3_564 ?
Se2 Mg3 Se1 87.8(2) 4_556 3_564 ?
Se2 Mg3 Se2 96.9(3) 4_556 1_554 ?
Se2 Mg3 Se5 103.3(2) 1_554 . ?
Se2 Mg3 Se5 103.3(2) 4_556 . ?
Se2 Mg3 Se8 171.0(4) 4_556 4 ?
Se2 Mg3 Se8 85.14(7) 4_556 . ?
Se2 Mg3 Se8 85.14(7) 1_554 4 ?
Se2 Mg3 Se8 171.0(4) 1_554 . ?
Se5 Mg3 Ba1 134.0(3) . 1_554 ?
Se5 Mg3 Se1 163.1(4) . 3_564 ?
Se8 Mg3 Ba1 124.2(2) . 1_554 ?
Se8 Mg3 Ba1 124.2(2) 4 1_554 ?
Se8 Mg3 Se1 83.6(2) 4 3_564 ?
Se8 Mg3 Se1 83.6(2) . 3_564 ?
Se8 Mg3 Se5 84.6(2) 4 . ?
Se8 Mg3 Se5 84.6(2) . . ?
Se8 Mg3 Se8 91.6(3) . 4 ?
Mg5 Mg4 Ba2 174.8(3) 2_665 . ?
Se4 Mg4 Ba2 127.61(19) 1_554 . ?
Se4 Mg4 Ba2 127.61(19) 4_556 . ?
Se4 Mg4 Mg5 50.17(15) 4_556 2_665 ?
Se4 Mg4 Mg5 50.17(15) 1_554 2_665 ?
Se4 Mg4 Se4 89.7(3) 4_556 1_554 ?
Se4 Mg4 Se5 87.4(2) 4_556 . ?
Se4 Mg4 Se5 87.4(2) 1_554 . ?
Se4 Mg4 Se10 80.8(2) 4_556 3_665 ?
Se4 Mg4 Se10 80.8(2) 1_554 3_665 ?
Se5 Mg4 Ba2 63.12(17) . . ?
Se5 Mg4 Mg5 111.7(3) . 2_665 ?
Se6 Mg4 Ba2 51.87(15) 6_665 . ?
Se6 Mg4 Ba2 51.87(15) 3_665 . ?
Se6 Mg4 Mg5 129.74(17) 6_665 2_665 ?
Se6 Mg4 Mg5 129.74(17) 3_665 2_665 ?
Se6 Mg4 Se4 174.4(4) 3_665 1_554 ?
Se6 Mg4 Se4 174.4(4) 6_665 4_556 ?
Se6 Mg4 Se4 87.32(7) 6_665 1_554 ?
Se6 Mg4 Se4 87.32(7) 3_665 4_556 ?
Se6 Mg4 Se5 87.8(2) 6_665 . ?
Se6 Mg4 Se5 87.8(2) 3_665 . ?
Se6 Mg4 Se6 95.3(3) 6_665 3_665 ?
Se6 Mg4 Se10 103.4(2) 6_665 3_665 ?
Se6 Mg4 Se10 103.4(2) 3_665 3_665 ?
Se10 Mg4 Ba2 133.7(3) 3_665 . ?
Se10 Mg4 Mg5 51.5(2) 3_665 2_665 ?
Se10 Mg4 Se5 163.2(3) 3_665 . ?
Mg4 Mg5 Ba3 113.2(3) 3_565 . ?
Se1 Mg5 Ba3 139.8(3) 3_564 . ?
Se1 Mg5 Mg4 107.0(3) 3_564 3_565 ?
Se1 Mg5 Se4 84.9(2) 3_564 3_564 ?
Se1 Mg5 Se4 84.9(2) 3_564 6_566 ?
Se1 Mg5 Se10 156.3(3) 3_564 2 ?
Se4 Mg5 Ba3 122.27(19) 6_566 . ?
Se4 Mg5 Ba3 122.27(19) 3_564 . ?
Se4 Mg5 Mg4 48.41(15) 3_564 3_565 ?
Se4 Mg5 Mg4 48.41(15) 6_566 3_565 ?
Se4 Mg5 Se4 86.8(3) 6_566 3_564 ?
Se4 Mg5 Se10 78.0(2) 3_564 2 ?
Se4 Mg5 Se10 78.0(2) 6_566 2 ?
Se9 Mg5 Ba3 52.54(15) 4 . ?
Se9 Mg5 Ba3 52.54(15) . . ?
Se9 Mg5 Mg4 120.4(2) 4 3_565 ?
Se9 Mg5 Mg4 120.4(2) . 3_565 ?
Se9 Mg5 Se1 106.1(2) . 3_564 ?
Se9 Mg5 Se1 106.1(2) 4 3_564 ?
Se9 Mg5 Se4 167.2(4) . 3_564 ?
Se9 Mg5 Se4 87.72(8) . 6_566 ?
Se9 Mg5 Se4 87.72(8) 4 3_564 ?
Se9 Mg5 Se4 167.2(4) 4 6_566 ?
Se9 Mg5 Se9 95.3(3) . 4 ?
Se9 Mg5 Se10 89.6(2) . 2 ?
Se9 Mg5 Se10 89.6(2) 4 2 ?
Se10 Mg5 Ba3 63.89(16) 2 . ?
Se10 Mg5 Mg4 49.3(2) 2 3_565 ?
Mg2 Mg6 Ba4 118.9(3) 3_565 . ?
Se3 Mg6 Ba4 137.0(3) 3_565 . ?
Se3 Mg6 Mg2 104.1(3) 3_565 3_565 ?
Se3 Mg6 Se4 82.7(2) 3_565 3_565 ?
Se3 Mg6 Se4 82.7(2) 3_565 6_566 ?
Se3 Mg6 Se11 154.2(3) 3_565 2 ?
Se4 Mg6 Ba4 125.23(19) 6_566 . ?
Se4 Mg6 Ba4 125.23(19) 3_565 . ?
Se4 Mg6 Mg2 48.88(14) 3_565 3_565 ?
Se4 Mg6 Mg2 48.88(14) 6_566 3_565 ?
Se4 Mg6 Se4 87.7(3) 3_565 6_566 ?
Se9 Mg6 Ba4 53.96(16) . . ?
Se9 Mg6 Ba4 53.96(16) 4_556 . ?
Se9 Mg6 Mg2 124.4(2) . 3_565 ?
Se9 Mg6 Mg2 124.4(2) 4_556 3_565 ?
Se9 Mg6 Se3 102.2(2) 4_556 3_565 ?
Se9 Mg6 Se3 102.2(2) . 3_565 ?
Se9 Mg6 Se4 87.93(7) 4_556 3_565 ?
Se9 Mg6 Se4 172.9(3) 4_556 6_566 ?
Se9 Mg6 Se4 172.9(3) . 3_565 ?
Se9 Mg6 Se4 87.93(7) . 6_566 ?
Se9 Mg6 Se9 95.9(3) . 4_556 ?
Se9 Mg6 Se11 94.9(2) . 2 ?
Se9 Mg6 Se11 94.9(2) 4_556 2 ?
Se11 Mg6 Ba4 68.81(18) 2 . ?
Se11 Mg6 Mg2 50.0(2) 2 3_565 ?
Se11 Mg6 Se4 78.7(2) 2 6_566 ?
Se11 Mg6 Se4 78.7(2) 2 3_565 ?
Se2 Ga1 Se1 110.72(11) . . ?
Se2 Ga1 Se3 114.27(11) . . ?
Se2 Ga1 Se4 123.87(9) . . ?
Se3 Ga1 Se1 104.96(9) . . ?
Se4 Ga1 Se1 101.27(11) . . ?
Se4 Ga1 Se3 99.51(11) . . ?
Se6 Ga2 Se5 112.95(11) . . ?
Se6 Ga2 Se7 117.46(11) . . ?
Se6 Ga2 Se8 119.57(10) . . ?
Se7 Ga2 Se5 105.36(11) . . ?
Se8 Ga2 Se5 100.08(12) . . ?
Se8 Ga2 Se7 98.92(12) . . ?
Se8 Ga3 Se10 108.28(11) . . ?
Se8 Ga3 Se11 107.17(11) . . ?
Se9 Ga3 Se8 110.63(9) . . ?
Se9 Ga3 Se10 110.09(11) . . ?
Se9 Ga3 Se11 113.70(11) . . ?
Se11 Ga3 Se10 106.75(9) . . ?
Mg3 Se1 Ba1 74.08(18) 2_666 . ?
Mg5 Se1 Ba1 158.6(2) 2_666 . ?
Mg5 Se1 Mg3 127.3(3) 2_666 2_666 ?
Ga1 Se1 Ba1 81.11(8) . . ?
Ga1 Se1 Ba1 81.11(8) 4_557 . ?
Ga1 Se1 Mg3 121.30(10) . 2_666 ?
Ga1 Se1 Mg3 121.30(10) 4_557 2_666 ?
Ga1 Se1 Mg5 86.01(13) . 2_666 ?
Ga1 Se1 Mg5 86.01(13) 4_557 2_666 ?
Ga1 Se1 Ga1 105.63(15) 4_557 . ?
Mg1 Se2 Ba1 145.9(2) . . ?
Mg1 Se2 Mg3 96.7(2) . 1_556 ?
Mg3 Se2 Ba1 87.88(18) 1_556 . ?
Ga1 Se2 Ba1 95.75(8) . . ?
Ga1 Se2 Mg1 113.73(19) . . ?
Ga1 Se2 Mg3 110.8(2) . 1_556 ?
Mg6 Se3 Mg1 130.8(3) 2_665 2_665 ?
Ga1 Se3 Mg1 118.79(10) 4_556 2_665 ?
Ga1 Se3 Mg1 118.79(10) . 2_665 ?
Ga1 Se3 Mg6 88.55(13) 4_556 2_665 ?
Ga1 Se3 Mg6 88.55(13) . 2_665 ?
Ga1 Se3 Ga1 104.10(14) 4_556 . ?
Mg2 Se4 Mg5 147.8(2) . 2_666 ?
Mg2 Se4 Mg6 80.7(2) . 2_665 ?
Mg4 Se4 Mg2 90.05(17) 1_556 . ?
Mg4 Se4 Mg5 81.4(2) 1_556 2_666 ?
Mg4 Se4 Mg6 142.3(2) 1_556 2_665 ?
Mg5 Se4 Mg6 87.30(16) 2_666 2_665 ?
Ga1 Se4 Mg2 123.0(2) . . ?
Ga1 Se4 Mg4 126.5(2) . 1_556 ?
Ga1 Se4 Mg5 85.97(19) . 2_666 ?
Ga1 Se4 Mg6 87.97(19) . 2_665 ?
Mg3 Se5 Ba2 153.1(2) . . ?
Mg3 Se5 Mg4 131.7(3) . . ?
Mg4 Se5 Ba2 75.21(18) . . ?
Ga2 Se5 Ba2 79.09(7) 4 . ?
Ga2 Se5 Ba2 79.09(7) . . ?
Ga2 Se5 Mg3 85.06(14) 4 . ?
Ga2 Se5 Mg3 85.06(14) . . ?
Ga2 Se5 Mg4 119.72(10) 4 . ?
Ga2 Se5 Mg4 119.72(10) . . ?
Ga2 Se5 Ga2 107.17(15) 4 . ?
Mg2 Se6 Ba2 146.4(2) 2_655 . ?
Mg2 Se6 Mg4 95.2(2) 2_655 2_655 ?
Mg4 Se6 Ba2 88.38(16) 2_655 . ?
Ga2 Se6 Ba2 93.68(7) . . ?
Ga2 Se6 Mg2 115.1(2) . 2_655 ?
Ga2 Se6 Mg4 113.3(2) . 2_655 ?
Mg2 Se7 Mg1 137.3(3) . . ?
Ga2 Se7 Mg1 86.55(14) 4_556 . ?
Ga2 Se7 Mg1 86.55(14) . . ?
Ga2 Se7 Mg2 117.54(12) 4_556 . ?
Ga2 Se7 Mg2 117.54(12) . . ?
Ga2 Se7 Ga2 103.37(15) 4_556 . ?
Mg1 Se8 Mg3 92.32(18) . . ?
Ga2 Se8 Mg1 91.0(2) . . ?
Ga2 Se8 Mg3 89.0(2) . . ?
Ga3 Se8 Mg1 128.97(19) . . ?
Ga3 Se8 Mg3 132.24(19) . . ?
Ga3 Se8 Ga2 110.07(8) . . ?
Ba4 Se9 Ba3 73.67(4) . . ?
Mg5 Se9 Ba3 87.27(15) . . ?
Mg5 Se9 Ba4 147.1(2) . . ?
Mg6 Se9 Ba3 144.0(2) . . ?
Mg6 Se9 Ba4 85.36(16) . . ?
Mg6 Se9 Mg5 95.7(2) . . ?
Ga3 Se9 Ba3 96.58(8) . . ?
Ga3 Se9 Ba4 96.25(8) . . ?
Ga3 Se9 Mg5 112.7(2) . . ?
Ga3 Se9 Mg6 114.92(19) . . ?
Mg4 Se10 Ba3 152.6(2) 2_655 . ?
Mg4 Se10 Mg5 79.1(3) 2_655 3 ?
Mg5 Se10 Ba3 73.50(17) 3 . ?
Ga3 Se10 Ba3 81.57(8) 4 . ?
Ga3 Se10 Ba3 81.57(8) . . ?
Ga3 Se10 Mg4 113.09(12) . 2_655 ?
Ga3 Se10 Mg4 113.09(12) 4 2_655 ?
Ga3 Se10 Mg5 120.33(10) 4 3 ?
Ga3 Se10 Mg5 120.33(10) . 3 ?
Ga3 Se10 Ga3 107.87(15) 4 . ?
Mg6 Se11 Mg2 80.6(3) 3 2_655 ?
Ga3 Se11 Mg2 116.98(12) 4_556 2_655 ?
Ga3 Se11 Mg2 116.98(12) . 2_655 ?
Ga3 Se11 Mg6 118.01(10) . 3 ?
Ga3 Se11 Mg6 118.01(10) 4_556 3 ?
Ga3 Se11 Ga3 105.46(14) 4_556 . ?
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 Mg3 4.103(9) 3_566 ?
Ba1 Mg3 4.103(9) 2_666 ?
Ba1 Mg3 4.103(9) 1_556 ?
Ba1 Se1 3.800(2) 3_565 ?
Ba1 Se1 3.800(2) . ?
Ba1 Se1 3.800(2) 2_665 ?
Ba1 Se2 3.2606(16) 6_567 ?
Ba1 Se2 3.2605(16) . ?
Ba1 Se2 3.2606(16) 2_665 ?
Ba1 Se2 3.2606(16) 4_557 ?
Ba1 Se2 3.2606(16) 3_565 ?
Ba1 Se2 3.2606(16) 5_667 ?
Ba2 Mg4 4.144(9) 2_655 ?
Ba2 Mg4 4.144(9) 3_665 ?
Ba2 Mg4 4.144(9) . ?
Ba2 Se5 3.823(2) . ?
Ba2 Se5 3.823(2) 3_665 ?
Ba2 Se5 3.823(2) 2_655 ?
Ba2 Se6 3.2612(16) 3_665 ?
Ba2 Se6 3.2611(16) 2_655 ?
Ba2 Se6 3.2612(16) 6_665 ?
Ba2 Se6 3.2611(16) 5_655 ?
Ba2 Se6 3.2612(16) . ?
Ba2 Se6 3.2612(16) 4 ?
Ba3 Ba4 3.89495(15) 1_554 ?
Ba3 Ba4 3.89495(15) . ?
Ba3 Mg5 4.092(8) 2 ?
Ba3 Se9 3.2518(17) 6 ?
Ba3 Se9 3.2518(17) . ?
Ba3 Se9 3.2518(17) 3 ?
Ba3 Se9 3.2517(17) 5 ?
Ba3 Se9 3.2517(17) 4 ?
Ba3 Se9 3.2517(17) 2 ?
Ba3 Se10 3.832(3) 3 ?
Ba3 Se10 3.832(3) . ?
Ba3 Se10 3.832(3) 2 ?
Ba4 Mg6 4.000(8) 3 ?
Ba4 Mg6 4.000(8) . ?
Ba4 Mg6 4.000(8) 2 ?
Ba4 Se9 3.2451(17) . ?
Ba4 Se9 3.2450(17) 5_556 ?
Ba4 Se9 3.2450(17) 4_556 ?
Ba4 Se9 3.2451(17) 3 ?
Ba4 Se9 3.2451(17) 6_556 ?
Ba4 Se9 3.2450(17) 2 ?
Mg1 Se2 2.605(6) 4_556 ?
Mg1 Se2 2.605(6) . ?
Mg1 Se3 2.814(9) 3_565 ?
Mg1 Se7 2.872(9) . ?
Mg1 Se8 2.700(6) 4_556 ?
Mg1 Se8 2.700(6) . ?
Mg2 Mg6 3.624(13) 2_665 ?
Mg2 Se4 2.767(7) 4_556 ?
Mg2 Se4 2.767(7) . ?
Mg2 Se6 2.625(6) 3_665 ?
Mg2 Se6 2.625(6) 6_666 ?
Mg2 Se7 2.755(10) . ?
Mg2 Se11 2.816(10) 3_665 ?
Mg3 Se1 2.907(10) 3_564 ?
Mg3 Se2 2.614(6) 4_556 ?
Mg3 Se2 2.614(6) 1_554 ?
Mg3 Se5 2.847(9) . ?
Mg3 Se8 2.705(7) . ?
Mg3 Se8 2.705(7) 4 ?
Mg4 Mg5 3.625(13) 2_665 ?
Mg4 Se4 2.742(6) 4_556 ?
Mg4 Se4 2.742(6) 1_554 ?
Mg4 Se5 2.849(10) . ?
Mg4 Se6 2.651(6) 6_665 ?
Mg4 Se6 2.651(6) 3_665 ?
Mg4 Se10 2.800(10) 3_665 ?
Mg5 Se1 2.749(9) 3_564 ?
Mg5 Se4 2.816(6) 3_564 ?
Mg5 Se4 2.816(6) 6_566 ?
Mg5 Se9 2.643(6) 4 ?
Mg5 Se9 2.643(6) . ?
Mg5 Se10 2.890(9) 2 ?
Mg6 Se3 2.758(9) 3_565 ?
Mg6 Se4 2.831(6) 3_565 ?
Mg6 Se4 2.831(6) 6_566 ?
Mg6 Se9 2.616(6) 4_556 ?
Mg6 Se9 2.616(6) . ?
Mg6 Se11 2.786(9) 2 ?
Ga1 Se1 2.467(3) . ?
Ga1 Se2 2.339(2) . ?
Ga1 Se3 2.447(3) . ?
Ga1 Se4 2.391(3) . ?
Ga2 Se5 2.458(3) . ?
Ga2 Se6 2.342(2) . ?
Ga2 Se7 2.443(3) . ?
Ga2 Se8 2.421(2) . ?
Ga3 Se8 2.406(2) . ?
Ga3 Se9 2.352(2) . ?
Ga3 Se10 2.430(3) . ?
Ga3 Se11 2.426(3) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.487(3)
2 0.513(3)
