# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_02203
_database_code_depnum_ccdc_archive 'CCDC 2311758'
loop_
_audit_author_name
_audit_author_address
'Linan Wang'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba1 Ga6 Mg6 Se16'
_chemical_formula_sum            'Ba Ga6 Mg6 Se16'
_chemical_formula_weight         1964.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'
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'

_cell_length_a                   17.7326(6)
_cell_length_b                   17.7326(6)
_cell_length_c                   7.7899(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2121.33(17)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.482
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.078
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_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_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.022
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.487(3)
 0.513(3)
2. Others
 Fixed Sof: Ba3(0.15) Ba4(0.01667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.487(3)
2 0.513(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_sample0001_0m
_database_code_depnum_ccdc_archive 'CCDC 2311760'
loop_
_audit_author_name
_audit_author_address
'Linan Wang'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca Ga6 Mg6 Se16'
_chemical_formula_sum            'Ca Ga6 Mg6 Se16'
_chemical_formula_weight         1867.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'
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'

_cell_length_a                   17.5327(3)
_cell_length_b                   17.5327(3)
_cell_length_c                   7.7603(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2065.89(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      36.313
_cell_measurement_theta_min      3.506
_shelx_estimated_absorpt_T_max   0.266
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    27.248
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.3168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.4240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2466
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            70062
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.332
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5137
_reflns_number_total             7002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.362
_refine_ls_abs_structure_details 
;
 Flack x determined using 2200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(9)
_refine_ls_extinction_coef       0.0017(3)
_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   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.081
_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)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.451(3)
 0.549(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.666667 0.333333 1.000000 0.0142(10) Uani 1 6 d S T P . .
Ca2 Ca 1.000000 1.000000 1.000000 0.0151(12) Uani 1 6 d S T P . .
Ca3 Ca 0.333333 0.666667 1.000000 0.0257(16) Uani 1 6 d S T P . .
Mg1 Mg 1.0436(4) 0.8017(3) 0.500000 0.0072(9) Uani 1 2 d S T P . .
Mg2 Mg 0.7494(4) 0.9485(4) 1.000000 0.0093(10) Uani 1 2 d S T P . .
Mg3 Mg 0.3803(4) 0.4728(4) 0.500000 0.0105(10) Uani 1 2 d S T P . .
Mg4 Mg 0.3873(4) 0.4732(4) 1.000000 0.0092(9) Uani 1 2 d S T P . .
Mg5 Mg 0.4300(4) 0.1342(4) 0.500000 0.0091(9) Uani 1 2 d S T P . .
Mg6 Mg 0.4200(5) 0.1340(5) 1.000000 0.0148(11) Uani 1 2 d S T P . .
Ga1 Ga 0.81288(8) 0.78042(8) 0.74844(14) 0.0072(2) Uani 1 1 d . . . . .
Ga2 Ga 0.55921(8) 0.70202(8) 0.74930(14) 0.0068(2) Uani 1 1 d . . . . .
Ga3 Ga 0.47054(8) 0.35721(7) 0.74935(16) 0.0065(2) Uani 1 1 d . . . . .
Se1 Se 0.84212(8) 0.92646(7) 0.75456(16) 0.0097(2) Uani 1 1 d . . . . .
Se2 Se 0.58932(12) 0.79526(13) 1.000000 0.0081(3) Uani 1 2 d S T P . .
Se3 Se 0.87269(13) 0.74318(11) 1.000000 0.0080(3) Uani 1 2 d S T P . .
Se4 Se 0.86705(13) 0.73603(11) 0.500000 0.0071(3) Uani 1 2 d S T P . .
Se5 Se 0.66575(7) 0.65419(7) 0.75065(19) 0.00644(18) Uani 1 1 d . . . . .
Se6 Se 0.41110(8) 0.58750(9) 0.75243(14) 0.00938(18) Uani 1 1 d . . . . .
Se7 Se 0.20087(15) 0.40383(12) 0.500000 0.0083(3) Uani 1 2 d S T P . .
Se8 Se 0.32490(7) 0.33680(8) 0.75071(18) 0.00645(19) Uani 1 1 d . . . . .
Se9 Se 0.52813(11) 0.45519(11) 0.500000 0.0072(3) Uani 1 2 d S T P . .
Se10 Se 0.53354(12) 0.45432(11) 1.000000 0.0074(3) Uani 1 2 d S T P . .
Se11 Se 0.50938(9) 0.24736(8) 0.7536(2) 0.00863(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 0.0000 4_557 ?
Ca1 Mg6 3.975(7) 3_665 ?
Ca1 Mg6 3.975(7) 4_557 ?
Ca1 Mg6 3.975(7) 2_655 ?
Ca1 Mg6 3.975(7) 5_657 ?
Ca1 Mg6 3.975(7) . ?
Ca1 Se11 3.0618(15) 6_667 ?
Ca1 Se11 3.0619(15) . ?
Ca1 Se11 3.0618(15) 3_665 ?
Ca1 Se11 3.0619(15) 2_655 ?
Ca1 Se11 3.0619(15) 5_657 ?
Ca1 Se11 3.0618(15) 4_557 ?
Ca2 Mg2 4.019(6) . ?
Ca2 Mg2 4.019(6) 2_765 ?
Ca2 Mg2 4.019(6) 3_675 ?
Ca2 Se1 3.0633(12) 3_675 ?
Ca2 Se1 3.0632(12) . ?
Ca2 Se1 3.0633(12) 2_765 ?
Ca2 Se1 3.0633(12) 6_677 ?
Ca2 Se1 3.0633(12) 5_767 ?
Ca2 Se1 3.0633(12) 4_557 ?
Ca3 Se6 3.0609(12) 5_667 ?
Ca3 Se6 3.0609(11) 4_557 ?
Ca3 Se6 3.0609(12) 3_565 ?
Ca3 Se6 3.0609(12) 2_665 ?
Ca3 Se6 3.0609(11) . ?
Ca3 Se6 3.0609(12) 6_567 ?
Mg1 Mg3 3.694(9) 3_665 ?
Mg1 Se1 2.669(4) 2_765 ?
Mg1 Se1 2.669(4) 5_766 ?
Mg1 Se4 2.711(6) . ?
Mg1 Se7 2.816(7) 3_665 ?
Mg1 Se8 2.790(4) 6_666 ?
Mg1 Se8 2.790(4) 3_665 ?
Mg2 Mg4 3.639(9) 5_667 ?
Mg2 Mg4 3.639(9) 2_665 ?
Mg2 Se1 2.655(4) 4_557 ?
Mg2 Se1 2.655(4) . ?
Mg2 Se2 2.749(7) . ?
Mg2 Se3 2.771(7) 3_675 ?
Mg2 Se8 2.749(4) 2_665 ?
Mg2 Se8 2.749(4) 5_667 ?
Mg3 Se6 2.662(4) 4_556 ?
Mg3 Se6 2.662(4) . ?
Mg3 Se7 2.748(6) . ?
Mg3 Se8 2.846(5) 4_556 ?
Mg3 Se8 2.846(5) . ?
Mg3 Se9 2.760(7) . ?
Mg4 Mg4 0.000(14) 4_557 ?
Mg4 Se2 2.798(6) 3_565 ?
Mg4 Se6 2.654(4) 4_557 ?
Mg4 Se6 2.654(4) . ?
Mg4 Se8 2.836(4) 4_557 ?
Mg4 Se8 2.836(4) . ?
Mg4 Se10 2.744(7) . ?
Mg5 Se4 2.884(6) 2_655 ?
Mg5 Se5 2.723(5) 5_656 ?
Mg5 Se5 2.723(5) 2_655 ?
Mg5 Se9 2.714(6) 2_655 ?
Mg5 Se11 2.643(5) . ?
Mg5 Se11 2.643(5) 4_556 ?
Mg6 Mg6 0.000(16) 4_557 ?
Mg6 Se3 2.823(7) 2_655 ?
Mg6 Se5 2.693(5) 2_655 ?
Mg6 Se5 2.693(5) 5_657 ?
Mg6 Se10 2.809(7) 2_655 ?
Mg6 Se11 2.636(5) 4_557 ?
Mg6 Se11 2.636(5) . ?
Ga1 Se1 2.3469(16) . ?
Ga1 Se3 2.4539(17) . ?
Ga1 Se4 2.4422(18) . ?
Ga1 Se5 2.4174(15) . ?
Ga2 Se2 2.4234(17) . ?
Ga2 Se5 2.3997(15) . ?
Ga2 Se6 2.3582(15) . ?
Ga2 Se7 2.4206(18) 2_665 ?
Ga3 Se8 2.3948(16) . ?
Ga3 Se9 2.4455(15) . ?
Ga3 Se10 2.4540(15) . ?
Ga3 Se11 2.3421(14) . ?

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 Mg6 0(10) 4_557 5_657 ?
Ca1 Ca1 Mg6 0(10) 4_557 . ?
Ca1 Ca1 Mg6 0(10) 4_557 2_655 ?
Ca1 Ca1 Mg6 0(10) 4_557 3_665 ?
Ca1 Ca1 Mg6 0(10) 4_557 4_557 ?
Ca1 Ca1 Se11 0(10) 4_557 . ?
Ca1 Ca1 Se11 0(10) 4_557 4_557 ?
Ca1 Ca1 Se11 0(10) 4_557 5_657 ?
Ca1 Ca1 Se11 0(10) 4_557 3_665 ?
Ca1 Ca1 Se11 0(10) 4_557 6_667 ?
Ca1 Ca1 Se11 0(10) 4_557 2_655 ?
Mg6 Ca1 Mg6 120.000(1) 5_657 3_665 ?
Mg6 Ca1 Mg6 0.00(16) 5_657 2_655 ?
Mg6 Ca1 Mg6 120.0 . 3_665 ?
Mg6 Ca1 Mg6 120.0 4_557 3_665 ?
Mg6 Ca1 Mg6 120.0 2_655 . ?
Mg6 Ca1 Mg6 120.0 2_655 4_557 ?
Mg6 Ca1 Mg6 120.0 5_657 4_557 ?
Mg6 Ca1 Mg6 120.0 5_657 . ?
Mg6 Ca1 Mg6 0.0(4) 4_557 . ?
Mg6 Ca1 Mg6 120.000(1) 2_655 3_665 ?
Se11 Ca1 Mg6 100.50(8) 5_657 . ?
Se11 Ca1 Mg6 124.52(7) 4_557 2_655 ?
Se11 Ca1 Mg6 41.51(4) 4_557 . ?
Se11 Ca1 Mg6 100.50(8) 2_655 . ?
Se11 Ca1 Mg6 41.51(4) 6_667 3_665 ?
Se11 Ca1 Mg6 124.52(7) 6_667 . ?
Se11 Ca1 Mg6 41.51(4) . . ?
Se11 Ca1 Mg6 124.52(7) . 5_657 ?
Se11 Ca1 Mg6 124.52(7) . 2_655 ?
Se11 Ca1 Mg6 124.52(7) 5_657 3_665 ?
Se11 Ca1 Mg6 124.52(7) 3_665 4_557 ?
Se11 Ca1 Mg6 100.49(8) 3_665 5_657 ?
Se11 Ca1 Mg6 41.51(4) . 4_557 ?
Se11 Ca1 Mg6 124.52(7) 3_665 . ?
Se11 Ca1 Mg6 41.51(4) 2_655 5_657 ?
Se11 Ca1 Mg6 41.51(4) 5_657 5_657 ?
Se11 Ca1 Mg6 41.51(4) 5_657 2_655 ?
Se11 Ca1 Mg6 100.49(8) 3_665 2_655 ?
Se11 Ca1 Mg6 41.51(4) 2_655 2_655 ?
Se11 Ca1 Mg6 41.51(4) 4_557 4_557 ?
Se11 Ca1 Mg6 100.50(8) 4_557 3_665 ?
Se11 Ca1 Mg6 41.51(4) 3_665 3_665 ?
Se11 Ca1 Mg6 124.52(7) 4_557 5_657 ?
Se11 Ca1 Mg6 100.49(8) 6_667 5_657 ?
Se11 Ca1 Mg6 100.49(8) 6_667 2_655 ?
Se11 Ca1 Mg6 100.50(8) 2_655 4_557 ?
Se11 Ca1 Mg6 100.50(8) . 3_665 ?
Se11 Ca1 Mg6 124.52(7) 6_667 4_557 ?
Se11 Ca1 Mg6 100.50(8) 5_657 4_557 ?
Se11 Ca1 Mg6 124.52(7) 2_655 3_665 ?
Se11 Ca1 Se11 77.28(6) 5_657 2_655 ?
Se11 Ca1 Se11 85.13(4) 5_657 6_667 ?
Se11 Ca1 Se11 85.13(4) 2_655 3_665 ?
Se11 Ca1 Se11 134.03(2) 4_557 3_665 ?
Se11 Ca1 Se11 134.02(2) 5_657 3_665 ?
Se11 Ca1 Se11 134.02(2) 6_667 . ?
Se11 Ca1 Se11 85.13(4) 6_667 4_557 ?
Se11 Ca1 Se11 85.13(4) 5_657 4_557 ?
Se11 Ca1 Se11 85.13(4) 2_655 . ?
Se11 Ca1 Se11 134.02(2) 5_657 . ?
Se11 Ca1 Se11 77.28(6) 4_557 . ?
Se11 Ca1 Se11 134.02(2) 2_655 4_557 ?
Se11 Ca1 Se11 85.13(4) 3_665 . ?
Se11 Ca1 Se11 77.28(6) 6_667 3_665 ?
Se11 Ca1 Se11 134.02(2) 2_655 6_667 ?
Mg2 Ca2 Mg2 120.000(1) . 2_765 ?
Mg2 Ca2 Mg2 120.0 . 3_675 ?
Mg2 Ca2 Mg2 120.000(1) 3_675 2_765 ?
Se1 Ca2 Mg2 100.52(8) . 2_765 ?
Se1 Ca2 Mg2 124.63(6) 2_765 . ?
Se1 Ca2 Mg2 100.52(8) 4_557 2_765 ?
Se1 Ca2 Mg2 100.52(7) 6_677 . ?
Se1 Ca2 Mg2 41.34(4) 5_767 2_765 ?
Se1 Ca2 Mg2 124.63(7) 3_675 2_765 ?
Se1 Ca2 Mg2 41.34(4) 3_675 3_675 ?
Se1 Ca2 Mg2 41.34(4) 2_765 2_765 ?
Se1 Ca2 Mg2 41.34(4) 6_677 3_675 ?
Se1 Ca2 Mg2 124.63(6) 4_557 3_675 ?
Se1 Ca2 Mg2 100.52(8) 2_765 3_675 ?
Se1 Ca2 Mg2 41.34(4) . . ?
Se1 Ca2 Mg2 100.52(8) 5_767 3_675 ?
Se1 Ca2 Mg2 100.52(7) 3_675 . ?
Se1 Ca2 Mg2 124.63(6) 5_767 . ?
Se1 Ca2 Mg2 124.63(6) . 3_675 ?
Se1 Ca2 Mg2 124.63(7) 6_677 2_765 ?
Se1 Ca2 Mg2 41.34(4) 4_557 . ?
Se1 Ca2 Se1 76.89(5) 2_765 5_767 ?
Se1 Ca2 Se1 133.892(16) 3_675 4_557 ?
Se1 Ca2 Se1 85.42(3) 6_677 4_557 ?
Se1 Ca2 Se1 85.42(3) 5_767 4_557 ?
Se1 Ca2 Se1 85.42(3) . 2_765 ?
Se1 Ca2 Se1 133.892(16) 6_677 2_765 ?
Se1 Ca2 Se1 85.42(3) 2_765 3_675 ?
Se1 Ca2 Se1 85.42(3) . 3_675 ?
Se1 Ca2 Se1 133.892(16) 5_767 3_675 ?
Se1 Ca2 Se1 133.893(16) . 6_677 ?
Se1 Ca2 Se1 76.89(5) . 4_557 ?
Se1 Ca2 Se1 76.89(5) 6_677 3_675 ?
Se1 Ca2 Se1 133.892(16) . 5_767 ?
Se1 Ca2 Se1 133.892(16) 2_765 4_557 ?
Se1 Ca2 Se1 85.42(3) 6_677 5_767 ?
Se6 Ca3 Se6 134.185(14) 3_565 5_667 ?
Se6 Ca3 Se6 134.185(15) 3_565 4_557 ?
Se6 Ca3 Se6 134.185(15) 5_667 . ?
Se6 Ca3 Se6 84.78(3) 2_665 . ?
Se6 Ca3 Se6 84.78(3) 6_567 4_557 ?
Se6 Ca3 Se6 134.185(15) 2_665 4_557 ?
Se6 Ca3 Se6 84.78(3) 3_565 2_665 ?
Se6 Ca3 Se6 77.76(4) 3_565 6_567 ?
Se6 Ca3 Se6 77.76(4) 5_667 2_665 ?
Se6 Ca3 Se6 84.78(3) 5_667 4_557 ?
Se6 Ca3 Se6 84.78(3) 3_565 . ?
Se6 Ca3 Se6 84.78(3) 5_667 6_567 ?
Se6 Ca3 Se6 134.185(14) 6_567 2_665 ?
Se6 Ca3 Se6 134.185(15) 6_567 . ?
Se6 Ca3 Se6 77.76(4) . 4_557 ?
Se1 Mg1 Mg3 127.09(14) 5_766 3_665 ?
Se1 Mg1 Mg3 127.09(14) 2_765 3_665 ?
Se1 Mg1 Se1 95.51(18) 2_765 5_766 ?
Se1 Mg1 Se4 94.19(17) 2_765 . ?
Se1 Mg1 Se4 94.19(17) 5_766 . ?
Se1 Mg1 Se7 100.77(16) 2_765 3_665 ?
Se1 Mg1 Se7 100.77(16) 5_766 3_665 ?
Se1 Mg1 Se8 88.04(4) 2_765 3_665 ?
Se1 Mg1 Se8 88.04(4) 5_766 6_666 ?
Se1 Mg1 Se8 176.42(18) 5_766 3_665 ?
Se1 Mg1 Se8 176.42(18) 2_765 6_666 ?
Se4 Mg1 Mg3 110.00(18) . 3_665 ?
Se4 Mg1 Se7 157.6(2) . 3_665 ?
Se4 Mg1 Se8 86.04(15) . 6_666 ?
Se4 Mg1 Se8 86.04(15) . 3_665 ?
Se7 Mg1 Mg3 47.61(14) 3_665 3_665 ?
Se8 Mg1 Mg3 49.69(11) 6_666 3_665 ?
Se8 Mg1 Mg3 49.69(11) 3_665 3_665 ?
Se8 Mg1 Se7 78.00(17) 6_666 3_665 ?
Se8 Mg1 Se7 78.00(17) 3_665 3_665 ?
Se8 Mg1 Se8 88.41(17) 6_666 3_665 ?
Mg4 Mg2 Ca2 177.0(2) 5_667 . ?
Mg4 Mg2 Ca2 177.0(2) 2_665 . ?
Mg4 Mg2 Mg4 0.0 2_665 5_667 ?
Se1 Mg2 Ca2 49.64(11) . . ?
Se1 Mg2 Ca2 49.64(11) 4_557 . ?
Se1 Mg2 Mg4 131.30(13) . 5_667 ?
Se1 Mg2 Mg4 131.30(13) 4_557 2_665 ?
Se1 Mg2 Mg4 131.30(13) 4_557 5_667 ?
Se1 Mg2 Mg4 131.30(13) . 2_665 ?
Se1 Mg2 Se1 91.68(18) 4_557 . ?
Se1 Mg2 Se2 104.95(18) 4_557 . ?
Se1 Mg2 Se2 104.95(18) . . ?
Se1 Mg2 Se3 89.20(19) . 3_675 ?
Se1 Mg2 Se3 89.20(19) 4_557 3_675 ?
Se1 Mg2 Se8 89.19(4) . 2_665 ?
Se1 Mg2 Se8 89.19(4) 4_557 5_667 ?
Se1 Mg2 Se8 174.6(3) . 5_667 ?
Se1 Mg2 Se8 174.6(3) 4_557 2_665 ?
Se2 Mg2 Ca2 133.38(18) . . ?
Se2 Mg2 Mg4 49.59(15) . 2_665 ?
Se2 Mg2 Mg4 49.59(15) . 5_667 ?
Se2 Mg2 Se3 159.4(2) . 3_675 ?
Se2 Mg2 Se8 79.94(18) . 5_667 ?
Se2 Mg2 Se8 79.94(18) . 2_665 ?
Se3 Mg2 Ca2 67.21(14) 3_675 . ?
Se3 Mg2 Mg4 109.82(17) 3_675 2_665 ?
Se3 Mg2 Mg4 109.82(17) 3_675 5_667 ?
Se8 Mg2 Ca2 128.35(15) 5_667 . ?
Se8 Mg2 Ca2 128.35(15) 2_665 . ?
Se8 Mg2 Mg4 50.39(11) 2_665 5_667 ?
Se8 Mg2 Mg4 50.39(11) 5_667 2_665 ?
Se8 Mg2 Mg4 50.39(11) 2_665 2_665 ?
Se8 Mg2 Mg4 50.39(11) 5_667 5_667 ?
Se8 Mg2 Se3 85.49(16) 5_667 3_675 ?
Se8 Mg2 Se3 85.49(16) 2_665 3_675 ?
Se8 Mg2 Se8 89.46(17) 2_665 5_667 ?
Se6 Mg3 Mg1 124.44(14) . 2_655 ?
Se6 Mg3 Mg1 124.44(14) 4_556 2_655 ?
Se6 Mg3 Se6 94.8(2) 4_556 . ?
Se6 Mg3 Se7 95.04(18) . . ?
Se6 Mg3 Se7 95.04(18) 4_556 . ?
Se6 Mg3 Se8 172.5(3) . 4_556 ?
Se6 Mg3 Se8 89.15(4) 4_556 4_556 ?
Se6 Mg3 Se8 89.15(4) . . ?
Se6 Mg3 Se8 172.5(3) 4_556 . ?
Se6 Mg3 Se9 103.72(18) . . ?
Se6 Mg3 Se9 103.72(18) 4_556 . ?
Se7 Mg3 Mg1 49.19(14) . 2_655 ?
Se7 Mg3 Se8 78.19(15) . . ?
Se7 Mg3 Se8 78.19(15) . 4_556 ?
Se7 Mg3 Se9 152.0(3) . . ?
Se8 Mg3 Mg1 48.40(10) . 2_655 ?
Se8 Mg3 Mg1 48.40(10) 4_556 2_655 ?
Se8 Mg3 Se8 86.27(18) 4_556 . ?
Se9 Mg3 Mg1 102.85(19) . 2_655 ?
Se9 Mg3 Se8 81.51(17) . . ?
Se9 Mg3 Se8 81.51(17) . 4_556 ?
Mg4 Mg4 Mg2 0(10) 4_557 3_565 ?
Mg4 Mg4 Se2 0(10) 4_557 3_565 ?
Mg4 Mg4 Se6 0(10) 4_557 4_557 ?
Mg4 Mg4 Se6 0(10) 4_557 . ?
Mg4 Mg4 Se8 0(10) 4_557 . ?
Mg4 Mg4 Se8 0(10) 4_557 4_557 ?
Mg4 Mg4 Se10 0(10) 4_557 . ?
Se2 Mg4 Mg2 48.41(14) 3_565 3_565 ?
Se2 Mg4 Se8 77.63(14) 3_565 . ?
Se2 Mg4 Se8 77.63(14) 3_565 4_557 ?
Se6 Mg4 Mg2 121.71(15) 4_557 3_565 ?
Se6 Mg4 Mg2 121.71(15) . 3_565 ?
Se6 Mg4 Se2 90.83(17) 4_557 3_565 ?
Se6 Mg4 Se2 90.83(17) . 3_565 ?
Se6 Mg4 Se6 92.75(19) . 4_557 ?
Se6 Mg4 Se8 89.52(5) . . ?
Se6 Mg4 Se8 168.3(3) 4_557 . ?
Se6 Mg4 Se8 89.52(5) 4_557 4_557 ?
Se6 Mg4 Se8 168.3(3) . 4_557 ?
Se6 Mg4 Se10 106.71(17) . . ?
Se6 Mg4 Se10 106.71(17) 4_557 . ?
Se8 Mg4 Mg2 48.31(10) 4_557 3_565 ?
Se8 Mg4 Mg2 48.31(10) . 3_565 ?
Se8 Mg4 Se8 86.02(17) . 4_557 ?
Se10 Mg4 Mg2 105.75(19) . 3_565 ?
Se10 Mg4 Se2 154.2(2) . 3_565 ?
Se10 Mg4 Se8 83.58(16) . . ?
Se10 Mg4 Se8 83.58(16) . 4_557 ?
Se5 Mg5 Se4 80.85(15) 5_656 2_655 ?
Se5 Mg5 Se4 80.85(15) 2_655 2_655 ?
Se5 Mg5 Se5 91.2(2) 5_656 2_655 ?
Se9 Mg5 Se4 159.0(3) 2_655 2_655 ?
Se9 Mg5 Se5 84.50(15) 2_655 2_655 ?
Se9 Mg5 Se5 84.50(15) 2_655 5_656 ?
Se11 Mg5 Se4 99.32(16) . 2_655 ?
Se11 Mg5 Se4 99.32(16) 4_556 2_655 ?
Se11 Mg5 Se5 86.27(4) 4_556 5_656 ?
Se11 Mg5 Se5 86.27(4) . 2_655 ?
Se11 Mg5 Se5 177.4(2) 4_556 2_655 ?
Se11 Mg5 Se5 177.4(2) . 5_656 ?
Se11 Mg5 Se9 94.65(17) . 2_655 ?
Se11 Mg5 Se9 94.65(17) 4_556 2_655 ?
Se11 Mg5 Se11 96.3(2) 4_556 . ?
Ca1 Mg6 Ca1 0.0 . 4_557 ?
Mg6 Mg6 Ca1 0.0(4) 4_557 . ?
Mg6 Mg6 Ca1 0.0(4) 4_557 4_557 ?
Mg6 Mg6 Se3 0(10) 4_557 2_655 ?
Mg6 Mg6 Se5 0(10) 4_557 5_657 ?
Mg6 Mg6 Se5 0(10) 4_557 2_655 ?
Mg6 Mg6 Se10 0(10) 4_557 2_655 ?
Mg6 Mg6 Se11 0(10) 4_557 4_557 ?
Mg6 Mg6 Se11 0(10) 4_557 . ?
Se3 Mg6 Ca1 131.8(2) 2_655 4_557 ?
Se3 Mg6 Ca1 131.8(2) 2_655 . ?
Se5 Mg6 Ca1 125.49(15) 5_657 . ?
Se5 Mg6 Ca1 125.49(15) 2_655 . ?
Se5 Mg6 Ca1 125.49(15) 5_657 4_557 ?
Se5 Mg6 Ca1 125.49(15) 2_655 4_557 ?
Se5 Mg6 Se3 84.19(18) 5_657 2_655 ?
Se5 Mg6 Se3 84.19(18) 2_655 2_655 ?
Se5 Mg6 Se5 91.9(2) 2_655 5_657 ?
Se5 Mg6 Se10 82.91(16) 5_657 2_655 ?
Se5 Mg6 Se10 82.91(16) 2_655 2_655 ?
Se10 Mg6 Ca1 66.81(15) 2_655 . ?
Se10 Mg6 Ca1 66.81(15) 2_655 4_557 ?
Se10 Mg6 Se3 161.4(3) 2_655 2_655 ?
Se11 Mg6 Ca1 50.34(13) . 4_557 ?
Se11 Mg6 Ca1 50.34(13) . . ?
Se11 Mg6 Ca1 50.34(13) 4_557 . ?
Se11 Mg6 Ca1 50.34(13) 4_557 4_557 ?
Se11 Mg6 Se3 103.47(18) . 2_655 ?
Se11 Mg6 Se3 103.47(18) 4_557 2_655 ?
Se11 Mg6 Se5 172.1(3) . 5_657 ?
Se11 Mg6 Se5 87.02(5) . 2_655 ?
Se11 Mg6 Se5 87.02(5) 4_557 5_657 ?
Se11 Mg6 Se5 172.1(3) 4_557 2_655 ?
Se11 Mg6 Se10 89.19(18) . 2_655 ?
Se11 Mg6 Se10 89.18(18) 4_557 2_655 ?
Se11 Mg6 Se11 93.0(2) 4_557 . ?
Se1 Ga1 Se3 112.64(6) . . ?
Se1 Ga1 Se4 117.13(6) . . ?
Se1 Ga1 Se5 123.35(6) . . ?
Se4 Ga1 Se3 104.90(6) . . ?
Se5 Ga1 Se3 98.81(6) . . ?
Se5 Ga1 Se4 96.94(6) . . ?
Se5 Ga2 Se2 106.69(7) . . ?
Se5 Ga2 Se7 104.88(7) . 2_665 ?
Se6 Ga2 Se2 109.98(7) . . ?
Se6 Ga2 Se5 114.87(6) . . ?
Se6 Ga2 Se7 113.33(7) . 2_665 ?
Se7 Ga2 Se2 106.51(6) 2_665 . ?
Se8 Ga3 Se9 98.24(7) . . ?
Se8 Ga3 Se10 100.17(7) . . ?
Se9 Ga3 Se10 104.79(6) . . ?
Se11 Ga3 Se8 127.14(6) . . ?
Se11 Ga3 Se9 113.65(8) . . ?
Se11 Ga3 Se10 110.13(8) . . ?
Mg1 Se1 Ca2 148.12(15) 3_675 . ?
Mg2 Se1 Ca2 89.02(12) . . ?
Mg2 Se1 Mg1 93.66(13) . 3_675 ?
Ga1 Se1 Ca2 97.49(5) . . ?
Ga1 Se1 Mg1 111.00(13) . 3_675 ?
Ga1 Se1 Mg2 110.96(15) . . ?
Mg2 Se2 Mg4 82.00(19) . 2_665 ?
Mg2 Se2 Mg4 82.00(19) . 5_667 ?
Mg4 Se2 Mg4 0.00(18) 5_667 2_665 ?
Ga2 Se2 Mg2 115.53(7) 4_557 . ?
Ga2 Se2 Mg2 115.53(7) . . ?
Ga2 Se2 Mg4 117.91(8) 4_557 2_665 ?
Ga2 Se2 Mg4 117.91(8) 4_557 5_667 ?
Ga2 Se2 Mg4 117.91(8) . 2_665 ?
Ga2 Se2 Mg4 117.91(8) . 5_667 ?
Ga2 Se2 Ga2 106.79(9) . 4_557 ?
Mg2 Se3 Mg6 137.0(2) 2_765 6_667 ?
Mg2 Se3 Mg6 137.0(2) 2_765 3_665 ?
Mg6 Se3 Mg6 0.0(3) 6_667 3_665 ?
Ga1 Se3 Mg2 117.31(7) . 2_765 ?
Ga1 Se3 Mg2 117.31(7) 4_557 2_765 ?
Ga1 Se3 Mg6 86.21(11) 4_557 3_665 ?
Ga1 Se3 Mg6 86.21(11) . 3_665 ?
Ga1 Se3 Mg6 86.21(11) . 6_667 ?
Ga1 Se3 Mg6 86.21(11) 4_557 6_667 ?
Ga1 Se3 Ga1 105.41(9) 4_557 . ?
Mg1 Se4 Mg5 140.6(2) . 3_665 ?
Ga1 Se4 Mg1 114.09(8) 4_556 . ?
Ga1 Se4 Mg1 114.10(8) . . ?
Ga1 Se4 Mg5 88.58(10) 4_556 3_665 ?
Ga1 Se4 Mg5 88.58(10) . 3_665 ?
Ga1 Se4 Ga1 104.27(9) 4_556 . ?
Mg6 Se5 Mg5 91.65(14) 3_665 3_665 ?
Mg6 Se5 Mg5 91.65(14) 6_667 3_665 ?
Mg6 Se5 Mg6 0.0(3) 3_665 6_667 ?
Ga1 Se5 Mg5 92.95(13) . 3_665 ?
Ga1 Se5 Mg6 89.91(15) . 3_665 ?
Ga1 Se5 Mg6 89.91(15) . 6_667 ?
Ga2 Se5 Mg5 129.29(12) . 3_665 ?
Ga2 Se5 Mg6 131.24(13) . 6_667 ?
Ga2 Se5 Mg6 131.24(13) . 3_665 ?
Ga2 Se5 Ga1 109.92(6) . . ?
Mg3 Se6 Ca3 146.74(15) . . ?
Mg4 Se6 Ca3 87.17(11) 4_557 . ?
Mg4 Se6 Ca3 87.17(11) . . ?
Mg4 Se6 Mg3 93.81(14) 4_557 . ?
Mg4 Se6 Mg3 93.81(14) . . ?
Mg4 Se6 Mg4 0.0(2) 4_557 . ?
Ga2 Se6 Ca3 99.84(5) . . ?
Ga2 Se6 Mg3 110.91(14) . . ?
Ga2 Se6 Mg4 109.91(14) . . ?
Ga2 Se6 Mg4 109.91(14) . 4_557 ?
Mg3 Se7 Mg1 83.20(19) . 2_655 ?
Ga2 Se7 Mg1 118.22(7) 6_566 2_655 ?
Ga2 Se7 Mg1 118.22(7) 3_565 2_655 ?
Ga2 Se7 Mg3 115.11(9) 3_565 . ?
Ga2 Se7 Mg3 115.11(9) 6_566 . ?
Ga2 Se7 Ga2 106.12(10) 6_566 3_565 ?
Mg1 Se8 Mg3 81.90(17) 2_655 . ?
Mg1 Se8 Mg4 146.60(15) 2_655 4_557 ?
Mg1 Se8 Mg4 146.60(15) 2_655 . ?
Mg2 Se8 Mg1 89.00(12) 3_565 2_655 ?
Mg2 Se8 Mg3 141.77(16) 3_565 . ?
Mg2 Se8 Mg4 81.30(17) 3_565 4_557 ?
Mg2 Se8 Mg4 81.30(17) 3_565 . ?
Mg4 Se8 Mg3 86.19(12) . . ?
Mg4 Se8 Mg3 86.19(12) 4_557 . ?
Mg4 Se8 Mg4 0.0(3) . 4_557 ?
Ga3 Se8 Mg1 123.85(12) . 2_655 ?
Ga3 Se8 Mg2 125.99(13) . 3_565 ?
Ga3 Se8 Mg3 88.87(15) . . ?
Ga3 Se8 Mg4 86.78(14) . . ?
Ga3 Se8 Mg4 86.78(14) . 4_557 ?
Mg5 Se9 Mg3 134.5(2) 3_665 . ?
Ga3 Se9 Mg3 89.86(9) . . ?
Ga3 Se9 Mg3 89.86(9) 4_556 . ?
Ga3 Se9 Mg5 115.97(8) 4_556 3_665 ?
Ga3 Se9 Mg5 115.97(8) . 3_665 ?
Ga3 Se9 Ga3 104.61(9) . 4_556 ?
Mg4 Se10 Mg4 0.00(3) . 4_557 ?
Mg4 Se10 Mg6 131.2(2) . 6_667 ?
Mg4 Se10 Mg6 131.2(2) . 3_665 ?
Mg4 Se10 Mg6 131.2(2) 4_557 3_665 ?
Mg4 Se10 Mg6 131.2(2) 4_557 6_667 ?
Mg6 Se10 Mg6 0.0(2) 6_667 3_665 ?
Ga3 Se10 Mg4 87.72(9) 4_557 . ?
Ga3 Se10 Mg4 87.72(9) . . ?
Ga3 Se10 Mg4 87.72(9) . 4_557 ?
Ga3 Se10 Mg4 87.72(9) 4_557 4_557 ?
Ga3 Se10 Mg6 118.94(8) 4_557 6_667 ?
Ga3 Se10 Mg6 118.94(8) 4_557 3_665 ?
Ga3 Se10 Mg6 118.94(8) . 3_665 ?
Ga3 Se10 Mg6 118.94(8) . 6_667 ?
Ga3 Se10 Ga3 104.87(9) . 4_557 ?
Ca1 Se11 Ca1 0.0 4_557 . ?
Mg5 Se11 Ca1 147.24(13) . 4_557 ?
Mg5 Se11 Ca1 147.24(13) . . ?
Mg6 Se11 Ca1 88.15(14) 4_557 4_557 ?
Mg6 Se11 Ca1 88.15(14) 4_557 . ?
Mg6 Se11 Ca1 88.15(14) . . ?
Mg6 Se11 Ca1 88.15(14) . 4_557 ?
Mg6 Se11 Mg5 94.75(15) . . ?
Mg6 Se11 Mg5 94.75(15) 4_557 . ?
Mg6 Se11 Mg6 0.0(6) 4_557 . ?
Ga3 Se11 Ca1 99.48(6) . . ?
Ga3 Se11 Ca1 99.48(6) . 4_557 ?
Ga3 Se11 Mg5 110.27(13) . . ?
Ga3 Se11 Mg6 108.84(15) . 4_557 ?
Ga3 Se11 Mg6 108.84(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.451(3)
2 0.549(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_02202
_database_code_depnum_ccdc_archive 'CCDC 2311759'
loop_
_audit_author_name
_audit_author_address
'Linan Wang'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga6 Mg6 Se16 Sr1'
_chemical_formula_sum            'Ga6 Mg6 Se16 Sr'
_chemical_formula_weight         1915.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'
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'

_cell_length_a                   17.6115(9)
_cell_length_b                   17.6115(9)
_cell_length_c                   7.7684(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2086.7(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.425
_cell_measurement_theta_min      2.313
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.066
_exptl_absorpt_coefficient_mu    28.689
_exptl_absorpt_correction_T_max  0.0378
_exptl_absorpt_correction_T_min  0.0127
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.3360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    4.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.1090
1.00 -1.00 1.00 0.0340
0.00 -1.00 1.00 0.0420
-1.00 0.00 0.00 0.0310
1.00 1.00 -1.00 0.0830
1.00 0.00 0.00 0.0110
0.00 1.00 0.00 0.0330
0.00 -1.00 0.00 0.0100
-1.00 1.00 0.00 0.0440
1.00 -1.00 0.00 0.0080
0.00 0.00 -1.00 0.1030
0.00 0.00 1.00 0.0530
1.00 0.00 -1.00 0.0880
-1.00 0.00 1.00 0.0500
-1.00 -1.00 0.00 0.0140
1.00 -1.00 -1.00 0.0800
1.00 1.00 0.00 0.0170

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25410
_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         27.466
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2353
_reflns_number_total             3406
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.023
_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)+(0.0207P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.585(3)
 0.415(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.666667 0.333333 1.000000 0.0273(12) Uani 1 6 d S T P . .
Sr2 Sr 0.333333 0.666667 1.000000 0.0263(12) Uani 1 6 d S T P . .
Sr3 Sr 0.000000 0.000000 1.000000 0.0269(12) Uani 1 6 d S T P . .
Mg1 Mg 0.4669(8) 0.3853(10) 1.000000 0.025(3) Uani 1 2 d S T P . .
Mg2 Mg 0.5844(9) 0.8617(8) 1.000000 0.023(3) Uani 1 2 d S T P . .
Mg3 Mg 0.5759(10) 0.8611(8) 0.500000 0.024(2) Uani 1 2 d S T P . .
Mg4 Mg 0.4641(8) 0.3780(11) 0.500000 0.024(3) Uani 1 2 d S T P . .
Mg5 Mg 0.2506(10) 0.0512(9) 1.000000 0.026(3) Uani 1 2 d S T P . .
Mg6 Mg 0.2415(9) 0.0393(8) 0.500000 0.021(2) Uani 1 2 d S T P . .
Ga1 Ga 0.69772(12) 0.55198(12) 0.7476(5) 0.0199(5) Uani 1 1 d . . . . .
Ga2 Ga 0.52380(11) 0.63107(11) 0.7479(5) 0.0189(4) Uani 1 1 d . . . . .
Ga3 Ga 0.19635(12) 0.21998(12) 0.7477(4) 0.0188(4) Uani 1 1 d . . . . .
Se1 Se 0.57857(11) 0.40884(11) 0.7512(4) 0.0209(4) Uani 1 1 d . . . . .
Se2 Se 0.7966(3) 0.5948(3) 0.500000 0.0189(8) Uani 1 2 d S T P . .
Se3 Se 0.7932(3) 0.5860(3) 1.000000 0.0207(8) Uani 1 2 d S T P . .
Se4 Se 0.67738(10) 0.67789(10) 0.7509(5) 0.0186(3) Uani 1 1 d . . . . .
Se5 Se 0.4637(3) 0.5361(3) 0.500000 0.0188(9) Uani 1 2 d S T P . .
Se6 Se 0.49623(12) 0.74853(12) 0.7504(5) 0.0209(3) Uani 1 1 d . . . . .
Se7 Se 0.4586(3) 0.5392(3) 1.000000 0.0195(9) Uani 1 2 d S T P . .
Se8 Se 0.34097(11) 0.34512(11) 0.7508(5) 0.0184(3) Uani 1 1 d . . . . .
Se9 Se 0.16284(12) 0.07345(11) 0.7509(5) 0.0209(3) Uani 1 1 d . . . . .
Se10 Se 0.1320(3) 0.2510(3) 1.000000 0.0182(8) Uani 1 2 d S T P . .
Se11 Se 0.1373(3) 0.2590(3) 0.500000 0.0192(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sr1 Mg1 4.053(12) 2_655 ?
Sr1 Mg1 4.053(12) 3_665 ?
Sr1 Mg1 4.053(12) . ?
Sr1 Se1 3.159(2) 4_557 ?
Sr1 Se1 3.158(2) . ?
Sr1 Se1 3.158(2) 5_657 ?
Sr1 Se1 3.158(2) 6_667 ?
Sr1 Se1 3.158(2) 3_665 ?
Sr1 Se1 3.158(2) 2_655 ?
Sr2 Mg2 4.020(13) 3_565 ?
Sr2 Mg2 4.020(13) 2_665 ?
Sr2 Mg2 4.020(13) . ?
Sr2 Se6 3.151(3) 2_665 ?
Sr2 Se6 3.151(3) 4_557 ?
Sr2 Se6 3.151(3) 5_667 ?
Sr2 Se6 3.151(3) 6_567 ?
Sr2 Se6 3.151(3) . ?
Sr2 Se6 3.151(3) 3_565 ?
Sr3 Mg5 4.038(15) 2 ?
Sr3 Mg5 4.038(15) 3 ?
Sr3 Mg5 4.038(15) . ?
Sr3 Se9 3.152(3) . ?
Sr3 Se9 3.152(3) 5_557 ?
Sr3 Se9 3.152(3) 6_557 ?
Sr3 Se9 3.152(3) 2 ?
Sr3 Se9 3.152(3) 4_557 ?
Sr3 Se9 3.152(3) 3 ?
Mg1 Mg2 3.637(19) 3_565 ?
Mg1 Se1 2.638(9) 4_557 ?
Mg1 Se1 2.638(9) . ?
Mg1 Se3 2.790(15) 2_655 ?
Mg1 Se7 2.787(15) . ?
Mg1 Se8 2.757(9) . ?
Mg1 Se8 2.757(9) 4_557 ?
Mg2 Se6 2.654(9) 4_557 ?
Mg2 Se6 2.654(9) . ?
Mg2 Se7 2.825(15) 2_665 ?
Mg2 Se8 2.818(10) 5_667 ?
Mg2 Se8 2.818(10) 2_665 ?
Mg2 Se10 2.745(15) 2_665 ?
Mg3 Mg4 3.63(2) 2_665 ?
Mg3 Se5 2.753(15) 2_665 ?
Mg3 Se6 2.627(9) . ?
Mg3 Se6 2.627(9) 4_556 ?
Mg3 Se8 2.839(9) 2_665 ?
Mg3 Se8 2.839(9) 5_666 ?
Mg3 Se11 2.767(17) 2_665 ?
Mg4 Se1 2.659(9) 4_556 ?
Mg4 Se1 2.659(9) . ?
Mg4 Se2 2.735(16) 2_655 ?
Mg4 Se5 2.789(17) . ?
Mg4 Se8 2.753(9) 4_556 ?
Mg4 Se8 2.753(9) . ?
Mg5 Se3 2.814(15) 2_655 ?
Mg5 Se4 2.704(11) 5_657 ?
Mg5 Se4 2.704(11) 2_655 ?
Mg5 Se9 2.625(11) . ?
Mg5 Se9 2.625(11) 4_557 ?
Mg5 Se10 2.881(15) 3 ?
Mg6 Se2 2.873(14) 2_655 ?
Mg6 Se4 2.702(10) 2_655 ?
Mg6 Se4 2.702(10) 5_656 ?
Mg6 Se9 2.630(10) . ?
Mg6 Se9 2.630(10) 4_556 ?
Mg6 Se11 2.750(13) 3 ?
Ga1 Se1 2.339(2) . ?
Ga1 Se2 2.446(5) . ?
Ga1 Se3 2.454(5) . ?
Ga1 Se4 2.417(2) . ?
Ga2 Se4 2.401(2) . ?
Ga2 Se5 2.420(4) . ?
Ga2 Se6 2.349(2) . ?
Ga2 Se7 2.432(4) . ?
Ga3 Se8 2.394(3) . ?
Ga3 Se9 2.342(2) . ?
Ga3 Se10 2.459(3) . ?
Ga3 Se11 2.444(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
Mg1 Sr1 Mg1 120.001(3) 2_655 . ?
Mg1 Sr1 Mg1 119.999(2) 3_665 . ?
Mg1 Sr1 Mg1 120.000(1) 2_655 3_665 ?
Se1 Sr1 Mg1 124.79(15) . 2_655 ?
Se1 Sr1 Mg1 100.89(17) 3_665 2_655 ?
Se1 Sr1 Mg1 124.80(15) 2_655 3_665 ?
Se1 Sr1 Mg1 124.80(15) 4_557 2_655 ?
Se1 Sr1 Mg1 40.58(9) 2_655 2_655 ?
Se1 Sr1 Mg1 40.58(9) 6_667 3_665 ?
Se1 Sr1 Mg1 40.58(9) 4_557 . ?
Se1 Sr1 Mg1 40.58(9) 3_665 3_665 ?
Se1 Sr1 Mg1 100.88(17) 2_655 . ?
Se1 Sr1 Mg1 100.89(17) 4_557 3_665 ?
Se1 Sr1 Mg1 40.58(9) 5_657 2_655 ?
Se1 Sr1 Mg1 124.79(15) 6_667 . ?
Se1 Sr1 Mg1 100.89(17) . 3_665 ?
Se1 Sr1 Mg1 124.80(15) 5_657 3_665 ?
Se1 Sr1 Mg1 100.89(17) 6_667 2_655 ?
Se1 Sr1 Mg1 100.88(17) 5_657 . ?
Se1 Sr1 Mg1 124.79(15) 3_665 . ?
Se1 Sr1 Mg1 40.58(9) . . ?
Se1 Sr1 Se1 86.45(7) 3_665 . ?
Se1 Sr1 Se1 133.42(3) 3_665 4_557 ?
Se1 Sr1 Se1 86.45(7) 2_655 3_665 ?
Se1 Sr1 Se1 75.48(10) 6_667 3_665 ?
Se1 Sr1 Se1 75.47(10) . 4_557 ?
Se1 Sr1 Se1 133.42(3) 2_655 6_667 ?
Se1 Sr1 Se1 86.45(7) 2_655 . ?
Se1 Sr1 Se1 133.42(4) 2_655 4_557 ?
Se1 Sr1 Se1 75.48(10) 2_655 5_657 ?
Se1 Sr1 Se1 133.42(4) 5_657 . ?
Se1 Sr1 Se1 133.42(3) 6_667 . ?
Se1 Sr1 Se1 86.45(7) 5_657 4_557 ?
Se1 Sr1 Se1 86.45(7) 5_657 6_667 ?
Se1 Sr1 Se1 86.45(7) 6_667 4_557 ?
Se1 Sr1 Se1 133.42(3) 5_657 3_665 ?
Mg2 Sr2 Mg2 120.000(1) . 3_565 ?
Mg2 Sr2 Mg2 120.000(1) 2_665 . ?
Mg2 Sr2 Mg2 120.000(1) 2_665 3_565 ?
Se6 Sr2 Mg2 99.78(16) . 3_565 ?
Se6 Sr2 Mg2 125.57(14) 5_667 3_565 ?
Se6 Sr2 Mg2 125.57(14) 6_567 . ?
Se6 Sr2 Mg2 41.27(9) 3_565 3_565 ?
Se6 Sr2 Mg2 99.78(17) 3_565 2_665 ?
Se6 Sr2 Mg2 125.57(14) 4_557 2_665 ?
Se6 Sr2 Mg2 41.27(9) 6_567 3_565 ?
Se6 Sr2 Mg2 41.27(9) . . ?
Se6 Sr2 Mg2 99.78(16) 4_557 3_565 ?
Se6 Sr2 Mg2 41.27(9) 4_557 . ?
Se6 Sr2 Mg2 99.78(17) 6_567 2_665 ?
Se6 Sr2 Mg2 125.57(14) 3_565 . ?
Se6 Sr2 Mg2 125.57(14) 2_665 3_565 ?
Se6 Sr2 Mg2 41.27(9) 2_665 2_665 ?
Se6 Sr2 Mg2 99.78(17) 5_667 . ?
Se6 Sr2 Mg2 125.57(14) . 2_665 ?
Se6 Sr2 Mg2 99.78(17) 2_665 . ?
Se6 Sr2 Mg2 41.27(9) 5_667 2_665 ?
Se6 Sr2 Se6 75.94(11) . 4_557 ?
Se6 Sr2 Se6 133.57(4) 4_557 3_565 ?
Se6 Sr2 Se6 133.57(4) 2_665 6_567 ?
Se6 Sr2 Se6 86.12(8) 4_557 6_567 ?
Se6 Sr2 Se6 86.12(8) 5_667 6_567 ?
Se6 Sr2 Se6 86.12(8) 2_665 . ?
Se6 Sr2 Se6 86.12(8) . 3_565 ?
Se6 Sr2 Se6 133.57(4) 5_667 3_565 ?
Se6 Sr2 Se6 133.57(4) 5_667 . ?
Se6 Sr2 Se6 75.94(11) 5_667 2_665 ?
Se6 Sr2 Se6 86.12(8) 5_667 4_557 ?
Se6 Sr2 Se6 86.12(8) 2_665 3_565 ?
Se6 Sr2 Se6 133.57(4) 2_665 4_557 ?
Se6 Sr2 Se6 133.57(4) . 6_567 ?
Se6 Sr2 Se6 75.93(11) 3_565 6_567 ?
Mg5 Sr3 Mg5 120.000(1) 3 2 ?
Mg5 Sr3 Mg5 119.999(1) . 3 ?
Mg5 Sr3 Mg5 120.001(2) . 2 ?
Se9 Sr3 Mg5 40.52(9) . . ?
Se9 Sr3 Mg5 101.31(16) 2 3 ?
Se9 Sr3 Mg5 124.34(14) . 3 ?
Se9 Sr3 Mg5 40.52(9) 6_557 3 ?
Se9 Sr3 Mg5 101.31(16) . 2 ?
Se9 Sr3 Mg5 40.52(9) 2 2 ?
Se9 Sr3 Mg5 124.34(14) 5_557 . ?
Se9 Sr3 Mg5 101.31(16) 3 . ?
Se9 Sr3 Mg5 40.52(9) 5_557 2 ?
Se9 Sr3 Mg5 124.34(14) 3 2 ?
Se9 Sr3 Mg5 101.31(16) 4_557 2 ?
Se9 Sr3 Mg5 101.31(16) 6_557 . ?
Se9 Sr3 Mg5 124.34(14) 6_557 2 ?
Se9 Sr3 Mg5 40.52(9) 4_557 . ?
Se9 Sr3 Mg5 124.34(14) 2 . ?
Se9 Sr3 Mg5 124.34(14) 4_557 3 ?
Se9 Sr3 Mg5 101.31(16) 5_557 3 ?
Se9 Sr3 Mg5 40.52(9) 3 3 ?
Se9 Sr3 Se9 133.51(4) . 6_557 ?
Se9 Sr3 Se9 75.76(12) . 4_557 ?
Se9 Sr3 Se9 75.76(12) 3 6_557 ?
Se9 Sr3 Se9 133.51(4) 5_557 3 ?
Se9 Sr3 Se9 86.24(9) 6_557 4_557 ?
Se9 Sr3 Se9 133.51(4) 2 6_557 ?
Se9 Sr3 Se9 133.51(4) 2 4_557 ?
Se9 Sr3 Se9 75.76(12) 5_557 2 ?
Se9 Sr3 Se9 86.24(9) 5_557 6_557 ?
Se9 Sr3 Se9 86.24(9) . 3 ?
Se9 Sr3 Se9 133.51(4) 5_557 . ?
Se9 Sr3 Se9 86.24(9) 5_557 4_557 ?
Se9 Sr3 Se9 133.51(4) 3 4_557 ?
Se9 Sr3 Se9 86.24(9) 2 . ?
Se9 Sr3 Se9 86.24(9) 2 3 ?
Mg2 Mg1 Sr1 176.0(4) 3_565 . ?
Se1 Mg1 Sr1 51.2(2) 4_557 . ?
Se1 Mg1 Sr1 51.2(2) . . ?
Se1 Mg1 Mg2 130.1(2) . 3_565 ?
Se1 Mg1 Mg2 130.1(2) 4_557 3_565 ?
Se1 Mg1 Se1 94.3(4) 4_557 . ?
Se1 Mg1 Se3 88.9(4) 4_557 2_655 ?
Se1 Mg1 Se3 88.9(4) . 2_655 ?
Se1 Mg1 Se7 104.2(4) . . ?
Se1 Mg1 Se7 104.2(4) 4_557 . ?
Se1 Mg1 Se8 174.7(6) . 4_557 ?
Se1 Mg1 Se8 88.08(8) 4_557 4_557 ?
Se1 Mg1 Se8 88.08(8) . . ?
Se1 Mg1 Se8 174.7(6) 4_557 . ?
Se3 Mg1 Sr1 65.6(3) 2_655 . ?
Se3 Mg1 Mg2 110.5(4) 2_655 3_565 ?
Se7 Mg1 Sr1 133.9(4) . . ?
Se7 Mg1 Mg2 50.1(3) . 3_565 ?
Se7 Mg1 Se3 160.5(5) . 2_655 ?
Se8 Mg1 Sr1 128.3(3) 4_557 . ?
Se8 Mg1 Sr1 128.3(3) . . ?
Se8 Mg1 Mg2 50.0(2) . 3_565 ?
Se8 Mg1 Mg2 50.0(2) 4_557 3_565 ?
Se8 Mg1 Se3 86.4(4) 4_557 2_655 ?
Se8 Mg1 Se3 86.4(4) . 2_655 ?
Se8 Mg1 Se7 79.8(3) . . ?
Se8 Mg1 Se7 79.8(3) 4_557 . ?
Se8 Mg1 Se8 89.2(4) 4_557 . ?
Mg1 Mg2 Sr2 115.0(3) 2_665 . ?
Se6 Mg2 Sr2 51.5(2) . . ?
Se6 Mg2 Sr2 51.5(2) 4_557 . ?
Se6 Mg2 Mg1 121.3(3) . 2_665 ?
Se6 Mg2 Mg1 121.3(3) 4_557 2_665 ?
Se6 Mg2 Se6 93.8(4) . 4_557 ?
Se6 Mg2 Se7 90.2(4) . 2_665 ?
Se6 Mg2 Se7 90.2(4) 4_557 2_665 ?
Se6 Mg2 Se8 88.56(11) 4_557 5_667 ?
Se6 Mg2 Se8 168.1(6) . 5_667 ?
Se6 Mg2 Se8 88.55(11) . 2_665 ?
Se6 Mg2 Se8 168.1(6) 4_557 2_665 ?
Se6 Mg2 Se10 106.1(4) 4_557 2_665 ?
Se6 Mg2 Se10 106.1(4) . 2_665 ?
Se7 Mg2 Sr2 65.9(3) 2_665 . ?
Se7 Mg2 Mg1 49.1(3) 2_665 2_665 ?
Se8 Mg2 Sr2 123.5(3) 2_665 . ?
Se8 Mg2 Sr2 123.5(3) 5_667 . ?
Se8 Mg2 Mg1 48.6(3) 5_667 2_665 ?
Se8 Mg2 Mg1 48.6(3) 2_665 2_665 ?
Se8 Mg2 Se7 78.1(3) 2_665 2_665 ?
Se8 Mg2 Se7 78.1(3) 5_667 2_665 ?
Se8 Mg2 Se8 86.8(4) 5_667 2_665 ?
Se10 Mg2 Sr2 138.4(4) 2_665 . ?
Se10 Mg2 Mg1 106.5(4) 2_665 2_665 ?
Se10 Mg2 Se7 155.7(5) 2_665 2_665 ?
Se10 Mg2 Se8 84.3(3) 2_665 2_665 ?
Se10 Mg2 Se8 84.3(3) 2_665 5_667 ?
Se5 Mg3 Mg4 49.6(3) 2_665 2_665 ?
Se5 Mg3 Se8 78.5(3) 2_665 5_666 ?
Se5 Mg3 Se8 78.5(3) 2_665 2_665 ?
Se5 Mg3 Se11 153.0(5) 2_665 2_665 ?
Se6 Mg3 Mg4 124.6(3) . 2_665 ?
Se6 Mg3 Mg4 124.6(3) 4_556 2_665 ?
Se6 Mg3 Se5 95.4(4) 4_556 2_665 ?
Se6 Mg3 Se5 95.4(4) . 2_665 ?
Se6 Mg3 Se6 95.5(4) . 4_556 ?
Se6 Mg3 Se8 88.64(10) 4_556 5_666 ?
Se6 Mg3 Se8 88.64(10) . 2_665 ?
Se6 Mg3 Se8 172.9(6) . 5_666 ?
Se6 Mg3 Se8 172.9(6) 4_556 2_665 ?
Se6 Mg3 Se11 102.6(4) . 2_665 ?
Se6 Mg3 Se11 102.6(4) 4_556 2_665 ?
Se8 Mg3 Mg4 48.5(2) 5_666 2_665 ?
Se8 Mg3 Mg4 48.5(2) 2_665 2_665 ?
Se8 Mg3 Se8 86.7(4) 2_665 5_666 ?
Se11 Mg3 Mg4 103.4(4) 2_665 2_665 ?
Se11 Mg3 Se8 82.0(3) 2_665 2_665 ?
Se11 Mg3 Se8 82.0(3) 2_665 5_666 ?
Se1 Mg4 Mg3 127.5(3) . 3_565 ?
Se1 Mg4 Mg3 127.5(3) 4_556 3_565 ?
Se1 Mg4 Se1 94.4(4) 4_556 . ?
Se1 Mg4 Se2 92.9(4) 4_556 2_655 ?
Se1 Mg4 Se2 92.9(4) . 2_655 ?
Se1 Mg4 Se5 100.1(4) 4_556 . ?
Se1 Mg4 Se5 100.1(4) . . ?
Se1 Mg4 Se8 87.75(8) . . ?
Se1 Mg4 Se8 177.8(4) 4_556 . ?
Se1 Mg4 Se8 87.75(8) 4_556 4_556 ?
Se1 Mg4 Se8 177.9(4) . 4_556 ?
Se2 Mg4 Mg3 112.0(4) 2_655 3_565 ?
Se2 Mg4 Se5 160.7(5) 2_655 . ?
Se2 Mg4 Se8 87.1(4) 2_655 4_556 ?
Se2 Mg4 Se8 87.1(4) 2_655 . ?
Se5 Mg4 Mg3 48.7(3) . 3_565 ?
Se8 Mg4 Mg3 50.6(2) 4_556 3_565 ?
Se8 Mg4 Mg3 50.6(2) . 3_565 ?
Se8 Mg4 Se5 79.3(4) 4_556 . ?
Se8 Mg4 Se5 79.3(4) . . ?
Se8 Mg4 Se8 90.1(4) 4_556 . ?
Se3 Mg5 Sr3 133.5(5) 2_655 . ?
Se3 Mg5 Se10 161.8(6) 2_655 3 ?
Se4 Mg5 Sr3 124.5(3) 2_655 . ?
Se4 Mg5 Sr3 124.5(3) 5_657 . ?
Se4 Mg5 Se3 84.7(4) 2_655 2_655 ?
Se4 Mg5 Se3 84.7(4) 5_657 2_655 ?
Se4 Mg5 Se4 91.4(5) 5_657 2_655 ?
Se4 Mg5 Se10 82.6(3) 5_657 3 ?
Se4 Mg5 Se10 82.6(3) 2_655 3 ?
Se9 Mg5 Sr3 51.3(3) . . ?
Se9 Mg5 Sr3 51.3(3) 4_557 . ?
Se9 Mg5 Se3 104.2(4) 4_557 2_655 ?
Se9 Mg5 Se3 104.2(4) . 2_655 ?
Se9 Mg5 Se4 170.4(6) 4_557 2_655 ?
Se9 Mg5 Se4 86.04(10) . 2_655 ?
Se9 Mg5 Se4 86.04(10) 4_557 5_657 ?
Se9 Mg5 Se4 170.4(6) . 5_657 ?
Se9 Mg5 Se9 95.0(5) 4_557 . ?
Se9 Mg5 Se10 87.9(4) 4_557 3 ?
Se9 Mg5 Se10 87.9(4) . 3 ?
Se10 Mg5 Sr3 64.7(3) 3 . ?
Se4 Mg6 Se2 82.1(3) 5_656 2_655 ?
Se4 Mg6 Se2 82.1(3) 2_655 2_655 ?
Se4 Mg6 Se4 92.4(4) 2_655 5_656 ?
Se4 Mg6 Se11 85.0(3) 2_655 3 ?
Se4 Mg6 Se11 85.0(3) 5_656 3 ?
Se9 Mg6 Se2 98.8(3) . 2_655 ?
Se9 Mg6 Se2 98.8(3) 4_556 2_655 ?
Se9 Mg6 Se4 178.0(5) . 5_656 ?
Se9 Mg6 Se4 85.98(8) . 2_655 ?
Se9 Mg6 Se4 178.0(5) 4_556 2_655 ?
Se9 Mg6 Se4 85.98(8) 4_556 5_656 ?
Se9 Mg6 Se9 95.7(5) 4_556 . ?
Se9 Mg6 Se11 93.7(4) 4_556 3 ?
Se9 Mg6 Se11 93.7(4) . 3 ?
Se11 Mg6 Se2 161.3(6) 3 2_655 ?
Se1 Ga1 Se2 117.27(18) . . ?
Se1 Ga1 Se3 112.93(18) . . ?
Se1 Ga1 Se4 121.61(10) . . ?
Se2 Ga1 Se3 104.95(11) . . ?
Se4 Ga1 Se2 97.76(15) . . ?
Se4 Ga1 Se3 99.49(16) . . ?
Se4 Ga2 Se5 105.85(15) . . ?
Se4 Ga2 Se7 107.28(16) . . ?
Se5 Ga2 Se7 106.46(10) . . ?
Se6 Ga2 Se4 113.00(9) . . ?
Se6 Ga2 Se5 113.79(17) . . ?
Se6 Ga2 Se7 110.03(17) . . ?
Se8 Ga3 Se10 100.60(16) . . ?
Se8 Ga3 Se11 98.94(16) . . ?
Se9 Ga3 Se8 125.46(10) . . ?
Se9 Ga3 Se10 110.25(17) . . ?
Se9 Ga3 Se11 114.23(17) . . ?
Se11 Ga3 Se10 104.88(10) . . ?
Mg1 Se1 Sr1 88.3(2) . . ?
Mg1 Se1 Mg4 94.4(2) . . ?
Mg4 Se1 Sr1 147.6(4) . . ?
Ga1 Se1 Sr1 95.52(10) . . ?
Ga1 Se1 Mg1 112.0(3) . . ?
Ga1 Se1 Mg4 113.1(3) . . ?
Mg4 Se2 Mg6 138.8(5) 3_665 3_665 ?
Ga1 Se2 Mg4 116.06(17) . 3_665 ?
Ga1 Se2 Mg4 116.05(17) 4_556 3_665 ?
Ga1 Se2 Mg6 87.5(2) 4_556 3_665 ?
Ga1 Se2 Mg6 87.5(2) . 3_665 ?
Ga1 Se2 Ga1 103.65(19) 4_556 . ?
Mg1 Se3 Mg5 134.5(5) 3_665 3_665 ?
Ga1 Se3 Mg1 118.52(16) 4_557 3_665 ?
Ga1 Se3 Mg1 118.52(16) . 3_665 ?
Ga1 Se3 Mg5 85.8(2) 4_557 3_665 ?
Ga1 Se3 Mg5 85.8(2) . 3_665 ?
Ga1 Se3 Ga1 106.08(19) 4_557 . ?
Mg6 Se4 Mg5 92.0(2) 3_665 3_665 ?
Ga1 Se4 Mg5 89.0(3) . 3_665 ?
Ga1 Se4 Mg6 92.1(3) . 3_665 ?
Ga2 Se4 Mg5 132.1(3) . 3_665 ?
Ga2 Se4 Mg6 128.8(3) . 3_665 ?
Ga2 Se4 Ga1 110.07(9) . . ?
Mg3 Se5 Mg4 81.7(4) 3_565 . ?
Ga2 Se5 Mg3 116.32(17) . 3_565 ?
Ga2 Se5 Mg3 116.32(17) 4_556 3_565 ?
Ga2 Se5 Mg4 118.14(18) 4_556 . ?
Ga2 Se5 Mg4 118.14(18) . . ?
Ga2 Se5 Ga2 105.49(18) . 4_556 ?
Mg2 Se6 Sr2 87.2(3) . . ?
Mg3 Se6 Sr2 145.2(4) . . ?
Mg3 Se6 Mg2 94.8(2) . . ?
Ga2 Se6 Sr2 98.27(10) . . ?
Ga2 Se6 Mg2 111.5(3) . . ?
Ga2 Se6 Mg3 113.0(3) . . ?
Mg1 Se7 Mg2 80.8(4) . 3_565 ?
Ga2 Se7 Mg1 114.2(2) 4_557 . ?
Ga2 Se7 Mg1 114.2(2) . . ?
Ga2 Se7 Mg2 119.24(14) 4_557 3_565 ?
Ga2 Se7 Mg2 119.24(14) . 3_565 ?
Ga2 Se7 Ga2 107.26(17) . 4_557 ?
Mg1 Se8 Mg2 81.4(4) . 3_565 ?
Mg1 Se8 Mg3 141.9(3) . 3_565 ?
Mg2 Se8 Mg3 86.80(18) 3_565 3_565 ?
Mg4 Se8 Mg1 89.70(19) . . ?
Mg4 Se8 Mg2 147.0(3) . 3_565 ?
Mg4 Se8 Mg3 80.8(4) . 3_565 ?
Ga3 Se8 Mg1 126.3(3) . . ?
Ga3 Se8 Mg2 86.4(3) . 3_565 ?
Ga3 Se8 Mg3 88.5(3) . 3_565 ?
Ga3 Se8 Mg4 123.4(3) . . ?
Mg5 Se9 Sr3 88.2(3) . . ?
Mg5 Se9 Mg6 95.5(2) . . ?
Mg6 Se9 Sr3 146.8(3) . . ?
Ga3 Se9 Sr3 97.76(10) . . ?
Ga3 Se9 Mg5 109.2(3) . . ?
Ga3 Se9 Mg6 111.9(3) . . ?
Mg2 Se10 Mg5 129.7(5) 3_565 2 ?
Ga3 Se10 Mg2 86.83(19) 4_557 3_565 ?
Ga3 Se10 Mg2 86.83(19) . 3_565 ?
Ga3 Se10 Mg5 119.86(16) 4_557 2 ?
Ga3 Se10 Mg5 119.86(16) . 2 ?
Ga3 Se10 Ga3 105.74(18) . 4_557 ?
Mg6 Se11 Mg3 132.9(5) 2 3_565 ?
Ga3 Se11 Mg3 89.2(2) 4_556 3_565 ?
Ga3 Se11 Mg3 89.2(2) . 3_565 ?
Ga3 Se11 Mg6 117.43(18) . 2 ?
Ga3 Se11 Mg6 117.43(18) 4_556 2 ?
Ga3 Se11 Ga3 103.87(18) . 4_556 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.585(3)
2 0.415(3)

