# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 1585839'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K Mg4 Sb3'
_chemical_formula_weight         501.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.6642(6)
_cell_length_b                   15.3824(18)
_cell_length_c                   13.1613(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     944.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7384
_cell_measurement_theta_min      2.648
_cell_measurement_theta_max      30.640

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.528
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   0.7256
_exptl_transmission_factor_max   0.8331
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.137
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7384
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             842
_reflns_number_gt                724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         842
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0380
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.0000 0.82448(11) 0.2500 0.0149(3) Uani 1 4 d S T P . .
Mg1 Mg 0.0000 0.17988(10) 0.05548(12) 0.0081(3) Uani 1 2 d S T P . .
Mg2 Mg 0.0000 0.53551(10) 0.12766(12) 0.0083(3) Uani 1 2 d S T P . .
Sb1 Sb 0.0000 0.36512(2) 0.05436(2) 0.00625(9) Uani 1 2 d S T P . .
Sb2 Sb 0.0000 0.08984(3) 0.2500 0.00655(11) Uani 1 4 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
K1 Sb1 3.5298(5) 14_556 ?
K1 Sb1 3.5298(5) 5_455 ?
K1 Sb1 3.5298(5) 14_456 ?
K1 Sb1 3.5298(5) 5 ?
K1 Mg1 4.0211(17) 2_565 ?
K1 Mg1 4.0211(17) 9_565 ?
K1 Sb2 4.0820(18) 1_565 ?
K1 Mg1 4.1159(17) 5_455 ?
K1 Mg1 4.1159(17) 14_456 ?
K1 Mg1 4.1159(17) 14_556 ?
K1 Mg1 4.1159(17) 5 ?
K1 Mg2 4.3091(18) 14_556 ?
Mg1 Sb1 2.8298(10) 13_455 ?
Mg1 Sb1 2.8298(10) 13 ?
Mg1 Sb1 2.8494(16) . ?
Mg1 Sb2 2.9108(16) . ?
Mg1 Mg2 3.3576(16) 5_445 ?
Mg1 Mg2 3.3576(16) 5_545 ?
Mg1 Mg1 3.496(2) 13 ?
Mg1 Mg1 3.496(2) 13_455 ?
Mg1 K1 4.0211(17) 9_565 ?
Mg1 K1 4.1159(17) 5_545 ?
Mg1 K1 4.1159(17) 5_445 ?
Mg2 Sb1 2.7929(16) . ?
Mg2 Sb1 2.8418(17) 9_565 ?
Mg2 Sb2 2.9547(10) 5 ?
Mg2 Sb2 2.9547(10) 5_455 ?
Mg2 Mg2 3.220(3) 10_556 ?
Mg2 Mg1 3.3575(16) 5 ?
Mg2 Mg1 3.3575(16) 5_455 ?
Mg2 Mg2 3.533(3) 9_565 ?
Mg2 K1 4.3091(18) 5_445 ?
Mg2 K1 4.3091(18) 5_545 ?
Sb1 Mg1 2.8298(10) 13_455 ?
Sb1 Mg1 2.8298(10) 13 ?
Sb1 Mg2 2.8418(17) 9_565 ?
Sb1 K1 3.5298(5) 5_545 ?
Sb1 K1 3.5298(5) 5_445 ?
Sb2 Mg1 2.9108(16) 10_556 ?
Sb2 Mg2 2.9546(10) 5_445 ?
Sb2 Mg2 2.9546(10) 14_546 ?
Sb2 Mg2 2.9546(10) 14_446 ?
Sb2 Mg2 2.9546(10) 5_545 ?
Sb2 K1 4.0819(18) 1_545 ?

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
Sb1 K1 Sb1 159.60(5) 14_556 5_455 ?
Sb1 K1 Sb1 82.705(15) 14_556 14_456 ?
Sb1 K1 Sb1 93.684(16) 5_455 14_456 ?
Sb1 K1 Sb1 93.684(16) 14_556 5 ?
Sb1 K1 Sb1 82.705(15) 5_455 5 ?
Sb1 K1 Sb1 159.60(5) 14_456 5 ?
Sb1 K1 Mg1 43.413(9) 14_556 2_565 ?
Sb1 K1 Mg1 137.082(13) 5_455 2_565 ?
Sb1 K1 Mg1 43.413(9) 14_456 2_565 ?
Sb1 K1 Mg1 137.082(13) 5 2_565 ?
Sb1 K1 Mg1 137.082(13) 14_556 9_565 ?
Sb1 K1 Mg1 43.413(9) 5_455 9_565 ?
Sb1 K1 Mg1 137.082(13) 14_456 9_565 ?
Sb1 K1 Mg1 43.413(9) 5 9_565 ?
Mg1 K1 Mg1 178.09(6) 2_565 9_565 ?
Sb1 K1 Sb2 79.80(3) 14_556 1_565 ?
Sb1 K1 Sb2 79.80(3) 5_455 1_565 ?
Sb1 K1 Sb2 79.80(3) 14_456 1_565 ?
Sb1 K1 Sb2 79.80(3) 5 1_565 ?
Mg1 K1 Sb2 90.96(3) 2_565 1_565 ?
Mg1 K1 Sb2 90.96(3) 9_565 1_565 ?
Sb1 K1 Mg1 157.49(5) 14_556 5_455 ?
Sb1 K1 Mg1 42.91(2) 5_455 5_455 ?
Sb1 K1 Mg1 100.08(2) 14_456 5_455 ?
Sb1 K1 Mg1 90.93(2) 5 5_455 ?
Mg1 K1 Mg1 127.80(3) 2_565 5_455 ?
Mg1 K1 Mg1 50.88(3) 9_565 5_455 ?
Sb2 K1 Mg1 122.71(3) 1_565 5_455 ?
Sb1 K1 Mg1 90.93(2) 14_556 14_456 ?
Sb1 K1 Mg1 100.08(2) 5_455 14_456 ?
Sb1 K1 Mg1 42.91(2) 14_456 14_456 ?
Sb1 K1 Mg1 157.49(5) 5 14_456 ?
Mg1 K1 Mg1 50.88(3) 2_565 14_456 ?
Mg1 K1 Mg1 127.80(3) 9_565 14_456 ?
Sb2 K1 Mg1 122.71(3) 1_565 14_456 ?
Mg1 K1 Mg1 76.93(5) 5_455 14_456 ?
Sb1 K1 Mg1 42.91(2) 14_556 14_556 ?
Sb1 K1 Mg1 157.49(5) 5_455 14_556 ?
Sb1 K1 Mg1 90.93(2) 14_456 14_556 ?
Sb1 K1 Mg1 100.08(2) 5 14_556 ?
Mg1 K1 Mg1 50.88(3) 2_565 14_556 ?
Mg1 K1 Mg1 127.80(3) 9_565 14_556 ?
Sb2 K1 Mg1 122.71(3) 1_565 14_556 ?
Mg1 K1 Mg1 114.58(6) 5_455 14_556 ?
Mg1 K1 Mg1 69.03(3) 14_456 14_556 ?
Sb1 K1 Mg1 100.08(2) 14_556 5 ?
Sb1 K1 Mg1 90.93(2) 5_455 5 ?
Sb1 K1 Mg1 157.49(5) 14_456 5 ?
Sb1 K1 Mg1 42.91(2) 5 5 ?
Mg1 K1 Mg1 127.80(3) 2_565 5 ?
Mg1 K1 Mg1 50.88(3) 9_565 5 ?
Sb2 K1 Mg1 122.71(3) 1_565 5 ?
Mg1 K1 Mg1 69.03(3) 5_455 5 ?
Mg1 K1 Mg1 114.58(6) 14_456 5 ?
Mg1 K1 Mg1 76.93(5) 14_556 5 ?
Sb1 K1 Mg2 40.22(2) 14_556 14_556 ?
Sb1 K1 Mg2 119.79(4) 5_455 14_556 ?
Sb1 K1 Mg2 87.23(3) 14_456 14_556 ?
Sb1 K1 Mg2 77.39(3) 5 14_556 ?
Mg1 K1 Mg2 68.84(3) 2_565 14_556 ?
Mg1 K1 Mg2 112.72(4) 9_565 14_556 ?
Sb2 K1 Mg2 41.12(2) 1_565 14_556 ?
Mg1 K1 Mg2 161.12(4) 5_455 14_556 ?
Mg1 K1 Mg2 118.77(3) 14_456 14_556 ?
Mg1 K1 Mg2 82.42(3) 14_556 14_556 ?
Mg1 K1 Mg2 109.44(2) 5 14_556 ?
Sb1 Mg1 Sb1 111.00(6) 13_455 13 ?
Sb1 Mg1 Sb1 104.00(4) 13_455 . ?
Sb1 Mg1 Sb1 104.00(4) 13 . ?
Sb1 Mg1 Sb2 109.45(4) 13_455 . ?
Sb1 Mg1 Sb2 109.45(4) 13 . ?
Sb1 Mg1 Sb2 118.71(6) . . ?
Sb1 Mg1 Mg2 53.87(3) 13_455 5_445 ?
Sb1 Mg1 Mg2 123.72(6) 13 5_445 ?
Sb1 Mg1 Mg2 131.52(4) . 5_445 ?
Sb2 Mg1 Mg2 55.70(3) . 5_445 ?
Sb1 Mg1 Mg2 123.72(6) 13_455 5_545 ?
Sb1 Mg1 Mg2 53.87(3) 13 5_545 ?
Sb1 Mg1 Mg2 131.52(4) . 5_545 ?
Sb2 Mg1 Mg2 55.70(3) . 5_545 ?
Mg2 Mg1 Mg2 87.99(5) 5_445 5_545 ?
Sb1 Mg1 Mg1 119.16(7) 13_455 13 ?
Sb1 Mg1 Mg1 52.25(3) 13 13 ?
Sb1 Mg1 Mg1 51.75(4) . 13 ?
Sb2 Mg1 Mg1 131.37(5) . 13 ?
Mg2 Mg1 Mg1 171.71(8) 5_445 13 ?
Mg2 Mg1 Mg1 93.61(3) 5_545 13 ?
Sb1 Mg1 Mg1 52.25(3) 13_455 13_455 ?
Sb1 Mg1 Mg1 119.16(7) 13 13_455 ?
Sb1 Mg1 Mg1 51.75(4) . 13_455 ?
Sb2 Mg1 Mg1 131.37(5) . 13_455 ?
Mg2 Mg1 Mg1 93.61(3) 5_445 13_455 ?
Mg2 Mg1 Mg1 171.71(8) 5_545 13_455 ?
Mg1 Mg1 Mg1 83.67(7) 13 13_455 ?
Sb1 Mg1 K1 59.01(3) 13_455 9_565 ?
Sb1 Mg1 K1 59.01(3) 13 9_565 ?
Sb1 Mg1 K1 90.66(4) . 9_565 ?
Sb2 Mg1 K1 150.63(5) . 9_565 ?
Mg2 Mg1 K1 105.78(5) 5_445 9_565 ?
Mg2 Mg1 K1 105.78(5) 5_545 9_565 ?
Mg1 Mg1 K1 65.96(5) 13 9_565 ?
Mg1 Mg1 K1 65.96(5) 13_455 9_565 ?
Sb1 Mg1 K1 156.48(5) 13_455 5_545 ?
Sb1 Mg1 K1 89.026(19) 13 5_545 ?
Sb1 Mg1 K1 57.51(3) . 5_545 ?
Sb2 Mg1 K1 73.14(3) . 5_545 ?
Mg2 Mg1 K1 125.10(5) 5_445 5_545 ?
Mg2 Mg1 K1 77.75(4) 5_545 5_545 ?
Mg1 Mg1 K1 63.16(4) 13 5_545 ?
Mg1 Mg1 K1 107.72(7) 13_455 5_545 ?
K1 Mg1 K1 129.12(3) 9_565 5_545 ?
Sb1 Mg1 K1 89.026(19) 13_455 5_445 ?
Sb1 Mg1 K1 156.48(5) 13 5_445 ?
Sb1 Mg1 K1 57.51(3) . 5_445 ?
Sb2 Mg1 K1 73.14(3) . 5_445 ?
Mg2 Mg1 K1 77.75(4) 5_445 5_445 ?
Mg2 Mg1 K1 125.10(5) 5_545 5_445 ?
Mg1 Mg1 K1 107.72(7) 13 5_445 ?
Mg1 Mg1 K1 63.16(4) 13_455 5_445 ?
K1 Mg1 K1 129.12(3) 9_565 5_445 ?
K1 Mg1 K1 69.03(3) 5_545 5_445 ?
Sb1 Mg2 Sb1 102.34(5) . 9_565 ?
Sb1 Mg2 Sb2 116.98(4) . 5 ?
Sb1 Mg2 Sb2 107.89(4) 9_565 5 ?
Sb1 Mg2 Sb2 116.98(4) . 5_455 ?
Sb1 Mg2 Sb2 107.89(4) 9_565 5_455 ?
Sb2 Mg2 Sb2 104.24(5) 5 5_455 ?
Sb1 Mg2 Mg2 110.21(3) . 10_556 ?
Sb1 Mg2 Mg2 147.46(3) 9_565 10_556 ?
Sb2 Mg2 Mg2 56.98(3) 5 10_556 ?
Sb2 Mg2 Mg2 56.98(3) 5_455 10_556 ?
Sb1 Mg2 Mg1 121.53(4) . 5 ?
Sb1 Mg2 Mg1 53.54(3) 9_565 5 ?
Sb2 Mg2 Mg1 54.47(3) 5 5 ?
Sb2 Mg2 Mg1 121.02(6) 5_455 5 ?
Mg2 Mg2 Mg1 106.44(4) 10_556 5 ?
Sb1 Mg2 Mg1 121.53(4) . 5_455 ?
Sb1 Mg2 Mg1 53.54(3) 9_565 5_455 ?
Sb2 Mg2 Mg1 121.02(6) 5 5_455 ?
Sb2 Mg2 Mg1 54.47(3) 5_455 5_455 ?
Mg2 Mg2 Mg1 106.44(4) 10_556 5_455 ?
Mg1 Mg2 Mg1 87.99(5) 5 5_455 ?
Sb1 Mg2 Mg2 51.79(4) . 9_565 ?
Sb1 Mg2 Mg2 50.55(4) 9_565 9_565 ?
Sb2 Mg2 Mg2 127.28(3) 5 9_565 ?
Sb2 Mg2 Mg2 127.28(3) 5_455 9_565 ?
Mg2 Mg2 Mg2 161.99(5) 10_556 9_565 ?
Mg1 Mg2 Mg2 86.30(5) 5 9_565 ?
Mg1 Mg2 Mg2 86.30(5) 5_455 9_565 ?
Sb1 Mg2 K1 54.70(3) . 5_445 ?
Sb1 Mg2 K1 136.07(3) 9_565 5_445 ?
Sb2 Mg2 K1 115.89(5) 5 5_445 ?
Sb2 Mg2 K1 65.31(3) 5_455 5_445 ?
Mg2 Mg2 K1 68.06(2) 10_556 5_445 ?
Mg1 Mg2 K1 168.49(4) 5 5_445 ?
Mg1 Mg2 K1 103.18(3) 5_455 5_445 ?
Mg2 Mg2 K1 97.04(5) 9_565 5_445 ?
Sb1 Mg2 K1 54.70(3) . 5_545 ?
Sb1 Mg2 K1 136.07(3) 9_565 5_545 ?
Sb2 Mg2 K1 65.31(3) 5 5_545 ?
Sb2 Mg2 K1 115.89(5) 5_455 5_545 ?
Mg2 Mg2 K1 68.06(2) 10_556 5_545 ?
Mg1 Mg2 K1 103.18(3) 5 5_545 ?
Mg1 Mg2 K1 168.49(4) 5_455 5_545 ?
Mg2 Mg2 K1 97.04(5) 9_565 5_545 ?
K1 Mg2 K1 65.53(3) 5_445 5_545 ?
Mg2 Sb1 Mg1 113.95(3) . 13_455 ?
Mg2 Sb1 Mg1 113.95(3) . 13 ?
Mg1 Sb1 Mg1 111.00(6) 13_455 13 ?
Mg2 Sb1 Mg2 77.66(5) . 9_565 ?
Mg1 Sb1 Mg2 72.60(4) 13_455 9_565 ?
Mg1 Sb1 Mg2 72.60(4) 13 9_565 ?
Mg2 Sb1 Mg1 159.50(5) . . ?
Mg1 Sb1 Mg1 76.00(4) 13_455 . ?
Mg1 Sb1 Mg1 76.00(4) 13 . ?
Mg2 Sb1 Mg1 122.84(5) 9_565 . ?
Mg2 Sb1 K1 85.08(4) . 5_545 ?
Mg1 Sb1 K1 150.91(4) 13_455 5_545 ?
Mg1 Sb1 K1 77.58(3) 13 5_545 ?
Mg2 Sb1 K1 135.25(2) 9_565 5_545 ?
Mg1 Sb1 K1 79.58(4) . 5_545 ?
Mg2 Sb1 K1 85.08(4) . 5_445 ?
Mg1 Sb1 K1 77.58(3) 13_455 5_445 ?
Mg1 Sb1 K1 150.91(4) 13 5_445 ?
Mg2 Sb1 K1 135.25(2) 9_565 5_445 ?
Mg1 Sb1 K1 79.58(4) . 5_445 ?
K1 Sb1 K1 82.705(14) 5_545 5_445 ?
Mg1 Sb2 Mg1 123.18(6) 10_556 . ?
Mg1 Sb2 Mg2 127.87(3) 10_556 5_445 ?
Mg1 Sb2 Mg2 69.84(3) . 5_445 ?
Mg1 Sb2 Mg2 69.84(3) 10_556 14_546 ?
Mg1 Sb2 Mg2 127.87(3) . 14_546 ?
Mg2 Sb2 Mg2 147.13(6) 5_445 14_546 ?
Mg1 Sb2 Mg2 69.84(3) 10_556 14_446 ?
Mg1 Sb2 Mg2 127.87(3) . 14_446 ?
Mg2 Sb2 Mg2 66.04(5) 5_445 14_446 ?
Mg2 Sb2 Mg2 104.24(5) 14_546 14_446 ?
Mg1 Sb2 Mg2 127.87(3) 10_556 5_545 ?
Mg1 Sb2 Mg2 69.84(3) . 5_545 ?
Mg2 Sb2 Mg2 104.24(5) 5_445 5_545 ?
Mg2 Sb2 Mg2 66.04(5) 14_546 5_545 ?
Mg2 Sb2 Mg2 147.13(6) 14_446 5_545 ?
Mg1 Sb2 K1 118.41(3) 10_556 1_545 ?
Mg1 Sb2 K1 118.41(3) . 1_545 ?
Mg2 Sb2 K1 73.57(3) 5_445 1_545 ?
Mg2 Sb2 K1 73.57(3) 14_546 1_545 ?
Mg2 Sb2 K1 73.57(3) 14_446 1_545 ?
Mg2 Sb2 K1 73.57(3) 5_545 1_545 ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.262

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1585840'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs2 Mg5 Sb4'
_chemical_formula_weight         874.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.124(3)
_cell_length_b                   7.8217(16)
_cell_length_c                   13.235(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1358.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    712
_cell_measurement_theta_min      3.032
_cell_measurement_theta_max      25.673

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.275
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.711
_exptl_transmission_factor_max   0.835
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    13.327
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7557
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             712
_reflns_number_gt                527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+53.7168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         712
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.22069(9) 0.0000 0.0000 0.0107(3) Uani 1 2 d S T P . .
Mg1 Mg 0.1395(5) 0.3760(8) 0.2500 0.0104(15) Uani 1 2 d S T P . .
Mg2 Mg 0.0000 0.6445(9) 0.1117(5) 0.0111(15) Uani 1 2 d S T P . .
Mg3 Mg 0.0000 0.0056(13) 0.2500 0.013(2) Uani 1 4 d S T P . .
Sb1 Sb 0.34128(10) 0.24896(16) 0.2500 0.0079(4) Uani 1 2 d S T P . .
Sb2 Sb 0.0000 0.26990(16) 0.09478(10) 0.0085(4) 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
Cs1 Sb2 3.7973(13) 9 ?
Cs1 Sb2 3.7973(13) . ?
Cs1 Mg1 3.906(4) 7_545 ?
Cs1 Mg1 3.906(4) 13 ?
Cs1 Sb1 3.9326(10) 13 ?
Cs1 Sb1 3.9326(10) 7_545 ?
Cs1 Cs1 3.9858(9) 13 ?
Cs1 Cs1 3.9858(9) 13_545 ?
Cs1 Mg2 4.111(3) 5_545 ?
Cs1 Mg2 4.111(3) 13 ?
Cs1 Sb1 4.1526(11) . ?
Cs1 Sb1 4.1526(11) 11 ?
Mg1 Sb1 2.828(7) . ?
Mg1 Sb2 2.874(5) . ?
Mg1 Sb2 2.874(5) 10_556 ?
Mg1 Sb1 2.928(7) 7 ?
Mg1 Mg2 3.333(8) 10_556 ?
Mg1 Mg2 3.333(8) . ?
Mg1 Mg3 3.427(11) . ?
Mg1 Mg1 3.662(14) 3 ?
Mg1 Cs1 3.906(4) 6 ?
Mg1 Cs1 3.906(4) 13 ?
Mg1 Cs1 4.553(5) 10_556 ?
Mg2 Sb2 2.814(7) 9_565 ?
Mg2 Sb1 2.891(5) 7 ?
Mg2 Sb1 2.891(5) 5_455 ?
Mg2 Sb2 2.939(7) . ?
Mg2 Mg1 3.334(8) 3 ?
Mg2 Mg3 3.365(11) 1_565 ?
Mg2 Mg2 3.660(14) 10_556 ?
Mg2 Cs1 4.111(3) 5_455 ?
Mg2 Cs1 4.111(3) 13 ?
Mg2 Cs1 4.279(5) 1_565 ?
Mg2 Cs1 4.279(5) 9_565 ?
Mg3 Sb1 2.893(7) 5_445 ?
Mg3 Sb1 2.893(7) 7_545 ?
Mg3 Sb2 2.914(7) 10_556 ?
Mg3 Sb2 2.914(7) . ?
Mg3 Mg2 3.365(11) 1_545 ?
Mg3 Mg2 3.365(11) 10_546 ?
Mg3 Mg1 3.427(11) 3 ?
Mg3 Cs1 4.3976(10) 9 ?
Mg3 Cs1 4.3976(10) 10_556 ?
Mg3 Cs1 4.3976(10) 2 ?
Sb1 Mg2 2.891(5) 14_546 ?
Sb1 Mg2 2.891(5) 5_545 ?
Sb1 Mg3 2.893(7) 5 ?
Sb1 Mg1 2.928(7) 7_545 ?
Sb1 Cs1 3.9326(10) 6 ?
Sb1 Cs1 3.9326(10) 13 ?
Sb1 Cs1 4.1526(11) 10_556 ?
Sb2 Mg2 2.814(7) 9_565 ?
Sb2 Mg1 2.874(5) 3 ?
Sb2 Cs1 3.7973(13) 9 ?
Sb2 Cs1 4.2720(14) 13 ?
Sb2 Cs1 4.2720(14) 5_455 ?

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
Sb2 Cs1 Sb2 80.58(4) 9 . ?
Sb2 Cs1 Mg1 120.01(10) 9 7_545 ?
Sb2 Cs1 Mg1 102.50(9) . 7_545 ?
Sb2 Cs1 Mg1 102.50(9) 9 13 ?
Sb2 Cs1 Mg1 120.01(10) . 13 ?
Mg1 Cs1 Mg1 123.96(19) 7_545 13 ?
Sb2 Cs1 Sb1 80.90(3) 9 13 ?
Sb2 Cs1 Sb1 80.95(3) . 13 ?
Mg1 Cs1 Sb1 159.05(11) 7_545 13 ?
Mg1 Cs1 Sb1 42.30(10) 13 13 ?
Sb2 Cs1 Sb1 80.95(3) 9 7_545 ?
Sb2 Cs1 Sb1 80.90(3) . 7_545 ?
Mg1 Cs1 Sb1 42.30(10) 7_545 7_545 ?
Mg1 Cs1 Sb1 159.05(11) 13 7_545 ?
Sb1 Cs1 Sb1 156.13(5) 13 7_545 ?
Sb2 Cs1 Cs1 133.84(4) 9 13 ?
Sb2 Cs1 Cs1 66.53(3) . 13 ?
Mg1 Cs1 Cs1 98.80(10) 7_545 13 ?
Mg1 Cs1 Cs1 70.47(9) 13 13 ?
Sb1 Cs1 Cs1 63.256(19) 13 13 ?
Sb1 Cs1 Cs1 121.995(18) 7_545 13 ?
Sb2 Cs1 Cs1 66.53(3) 9 13_545 ?
Sb2 Cs1 Cs1 133.85(4) . 13_545 ?
Mg1 Cs1 Cs1 70.47(9) 7_545 13_545 ?
Mg1 Cs1 Cs1 98.80(10) 13 13_545 ?
Sb1 Cs1 Cs1 121.995(18) 13 13_545 ?
Sb1 Cs1 Cs1 63.256(19) 7_545 13_545 ?
Cs1 Cs1 Cs1 157.74(7) 13 13_545 ?
Sb2 Cs1 Mg2 162.14(10) 9 5_545 ?
Sb2 Cs1 Mg2 114.10(9) . 5_545 ?
Mg1 Cs1 Mg2 49.06(14) 7_545 5_545 ?
Mg1 Cs1 Mg2 79.49(13) 13 5_545 ?
Sb1 Cs1 Mg2 110.47(10) 13 5_545 ?
Sb1 Cs1 Mg2 91.09(10) 7_545 5_545 ?
Cs1 Cs1 Mg2 63.77(10) 13 5_545 ?
Cs1 Cs1 Mg2 95.61(10) 13_545 5_545 ?
Sb2 Cs1 Mg2 114.10(9) 9 13 ?
Sb2 Cs1 Mg2 162.14(10) . 13 ?
Mg1 Cs1 Mg2 79.49(13) 7_545 13 ?
Mg1 Cs1 Mg2 49.06(14) 13 13 ?
Sb1 Cs1 Mg2 91.09(10) 13 13 ?
Sb1 Cs1 Mg2 110.47(10) 7_545 13 ?
Cs1 Cs1 Mg2 95.61(10) 13 13 ?
Cs1 Cs1 Mg2 63.77(10) 13_545 13 ?
Mg2 Cs1 Mg2 53.84(17) 5_545 13 ?
Sb2 Cs1 Sb1 144.55(3) 9 . ?
Sb2 Cs1 Sb1 76.51(3) . . ?
Mg1 Cs1 Sb1 42.47(10) 7_545 . ?
Mg1 Cs1 Sb1 112.30(9) 13 . ?
Sb1 Cs1 Sb1 121.003(16) 13 . ?
Sb1 Cs1 Sb1 69.06(2) 7_545 . ?
Cs1 Cs1 Sb1 57.75(2) 13 . ?
Cs1 Cs1 Sb1 112.74(3) 13_545 . ?
Mg2 Cs1 Sb1 40.94(9) 5_545 . ?
Mg2 Cs1 Sb1 94.34(9) 13 . ?
Sb2 Cs1 Sb1 76.51(3) 9 11 ?
Sb2 Cs1 Sb1 144.55(3) . 11 ?
Mg1 Cs1 Sb1 112.31(9) 7_545 11 ?
Mg1 Cs1 Sb1 42.47(10) 13 11 ?
Sb1 Cs1 Sb1 69.06(2) 13 11 ?
Sb1 Cs1 Sb1 121.002(16) 7_545 11 ?
Cs1 Cs1 Sb1 112.74(3) 13 11 ?
Cs1 Cs1 Sb1 57.75(2) 13_545 11 ?
Mg2 Cs1 Sb1 94.34(9) 5_545 11 ?
Mg2 Cs1 Sb1 40.94(9) 13 11 ?
Sb1 Cs1 Sb1 135.20(5) . 11 ?
Sb1 Mg1 Sb2 119.67(17) . . ?
Sb1 Mg1 Sb2 119.67(17) . 10_556 ?
Sb2 Mg1 Sb2 91.2(2) . 10_556 ?
Sb1 Mg1 Sb1 105.6(2) . 7 ?
Sb2 Mg1 Sb1 110.03(18) . 7 ?
Sb2 Mg1 Sb1 110.03(18) 10_556 7 ?
Sb1 Mg1 Mg2 137.36(17) . 10_556 ?
Sb2 Mg1 Mg2 103.0(2) . 10_556 ?
Sb2 Mg1 Mg2 55.92(14) 10_556 10_556 ?
Sb1 Mg1 Mg2 54.52(15) 7 10_556 ?
Sb1 Mg1 Mg2 137.36(17) . . ?
Sb2 Mg1 Mg2 55.92(14) . . ?
Sb2 Mg1 Mg2 103.0(2) 10_556 . ?
Sb1 Mg1 Mg2 54.52(15) 7 . ?
Mg2 Mg1 Mg2 66.6(3) 10_556 . ?
Sb1 Mg1 Mg3 101.7(2) . . ?
Sb2 Mg1 Mg3 54.24(12) . . ?
Sb2 Mg1 Mg3 54.24(12) 10_556 . ?
Sb1 Mg1 Mg3 152.7(3) 7 . ?
Mg2 Mg1 Mg3 103.8(2) 10_556 . ?
Mg2 Mg1 Mg3 103.8(2) . . ?
Sb1 Mg1 Mg1 159.43(14) . 3 ?
Sb2 Mg1 Mg1 50.43(12) . 3 ?
Sb2 Mg1 Mg1 50.43(12) 10_556 3 ?
Sb1 Mg1 Mg1 94.94(14) 7 3 ?
Mg2 Mg1 Mg1 56.69(13) 10_556 3 ?
Mg2 Mg1 Mg1 56.69(13) . 3 ?
Mg3 Mg1 Mg1 57.71(15) . 3 ?
Sb1 Mg1 Cs1 69.35(11) . 6 ?
Sb2 Mg1 Cs1 167.54(19) . 6 ?
Sb2 Mg1 Cs1 76.44(3) 10_556 6 ?
Sb1 Mg1 Cs1 73.27(11) 7 6 ?
Mg2 Mg1 Cs1 68.69(10) 10_556 6 ?
Mg2 Mg1 Cs1 124.5(2) . 6 ?
Mg3 Mg1 Cs1 117.44(10) . 6 ?
Mg1 Mg1 Cs1 118.02(9) 3 6 ?
Sb1 Mg1 Cs1 69.35(11) . 13 ?
Sb2 Mg1 Cs1 76.44(3) . 13 ?
Sb2 Mg1 Cs1 167.54(19) 10_556 13 ?
Sb1 Mg1 Cs1 73.27(11) 7 13 ?
Mg2 Mg1 Cs1 124.5(2) 10_556 13 ?
Mg2 Mg1 Cs1 68.69(10) . 13 ?
Mg3 Mg1 Cs1 117.44(10) . 13 ?
Mg1 Mg1 Cs1 118.02(9) 3 13 ?
Cs1 Mg1 Cs1 115.80(17) 6 13 ?
Sb1 Mg1 Cs1 63.51(10) . 10_556 ?
Sb2 Mg1 Cs1 118.81(19) . 10_556 ?
Sb2 Mg1 Cs1 56.16(8) 10_556 10_556 ?
Sb1 Mg1 Cs1 128.56(10) 7 10_556 ?
Mg2 Mg1 Cs1 97.85(12) 10_556 10_556 ?
Mg2 Mg1 Cs1 159.13(19) . 10_556 ?
Mg3 Mg1 Cs1 65.10(10) . 10_556 ?
Mg1 Mg1 Cs1 103.53(9) 3 10_556 ?
Cs1 Mg1 Cs1 55.59(5) 6 10_556 ?
Cs1 Mg1 Cs1 131.76(17) 13 10_556 ?
Sb1 Mg1 Cs1 63.51(10) . . ?
Sb2 Mg1 Cs1 56.16(8) . . ?
Sb2 Mg1 Cs1 118.81(19) 10_556 . ?
Sb1 Mg1 Cs1 128.56(10) 7 . ?
Mg2 Mg1 Cs1 159.13(19) 10_556 . ?
Mg2 Mg1 Cs1 97.85(12) . . ?
Mg3 Mg1 Cs1 65.10(10) . . ?
Mg1 Mg1 Cs1 103.53(9) 3 . ?
Cs1 Mg1 Cs1 131.76(17) 6 . ?
Cs1 Mg1 Cs1 55.59(5) 13 . ?
Cs1 Mg1 Cs1 93.22(12) 10_556 . ?
Sb2 Mg2 Sb1 123.21(16) 9_565 7 ?
Sb2 Mg2 Sb1 123.21(16) 9_565 5_455 ?
Sb1 Mg2 Sb1 92.2(2) 7 5_455 ?
Sb2 Mg2 Sb2 99.4(2) 9_565 . ?
Sb1 Mg2 Sb2 109.27(18) 7 . ?
Sb1 Mg2 Sb2 109.27(18) 5_455 . ?
Sb2 Mg2 Mg1 133.08(18) 9_565 . ?
Sb1 Mg2 Mg1 55.58(14) 7 . ?
Sb1 Mg2 Mg1 103.1(2) 5_455 . ?
Sb2 Mg2 Mg1 54.10(15) . . ?
Sb2 Mg2 Mg1 133.08(18) 9_565 3 ?
Sb1 Mg2 Mg1 103.1(2) 7 3 ?
Sb1 Mg2 Mg1 55.58(14) 5_455 3 ?
Sb2 Mg2 Mg1 54.10(15) . 3 ?
Mg1 Mg2 Mg1 66.6(3) . 3 ?
Sb2 Mg2 Mg3 109.2(2) 9_565 1_565 ?
Sb1 Mg2 Mg3 54.45(12) 7 1_565 ?
Sb1 Mg2 Mg3 54.45(12) 5_455 1_565 ?
Sb2 Mg2 Mg3 151.4(3) . 1_565 ?
Mg1 Mg2 Mg3 103.3(2) . 1_565 ?
Mg1 Mg2 Mg3 103.3(2) 3 1_565 ?
Sb2 Mg2 Mg2 166.24(14) 9_565 10_556 ?
Sb1 Mg2 Mg2 50.72(11) 7 10_556 ?
Sb1 Mg2 Mg2 50.72(11) 5_455 10_556 ?
Sb2 Mg2 Mg2 94.38(14) . 10_556 ?
Mg1 Mg2 Mg2 56.70(13) . 10_556 ?
Mg1 Mg2 Mg2 56.70(13) 3 10_556 ?
Mg3 Mg2 Mg2 57.06(15) 1_565 10_556 ?
Sb2 Mg2 Cs1 73.50(10) 9_565 5_455 ?
Sb1 Mg2 Cs1 161.44(19) 7 5_455 ?
Sb1 Mg2 Cs1 70.30(3) 5_455 5_455 ?
Sb2 Mg2 Cs1 72.44(10) . 5_455 ?
Mg1 Mg2 Cs1 120.9(2) . 5_455 ?
Mg1 Mg2 Cs1 62.26(10) 3 5_455 ?
Mg3 Mg2 Cs1 115.24(9) 1_565 5_455 ?
Mg2 Mg2 Cs1 111.08(9) 10_556 5_455 ?
Sb2 Mg2 Cs1 73.50(10) 9_565 13 ?
Sb1 Mg2 Cs1 70.30(3) 7 13 ?
Sb1 Mg2 Cs1 161.44(19) 5_455 13 ?
Sb2 Mg2 Cs1 72.44(10) . 13 ?
Mg1 Mg2 Cs1 62.26(10) . 13 ?
Mg1 Mg2 Cs1 120.9(2) 3 13 ?
Mg3 Mg2 Cs1 115.24(9) 1_565 13 ?
Mg2 Mg2 Cs1 111.08(9) 10_556 13 ?
Cs1 Mg2 Cs1 126.16(17) 5_455 13 ?
Sb2 Mg2 Cs1 60.64(10) 9_565 1_565 ?
Sb1 Mg2 Cs1 63.08(8) 7 1_565 ?
Sb1 Mg2 Cs1 121.5(2) 5_455 1_565 ?
Sb2 Mg2 Cs1 128.43(12) . 1_565 ?
Mg1 Mg2 Cs1 103.14(12) . 1_565 ?
Mg1 Mg2 Cs1 166.16(19) 3 1_565 ?
Mg3 Mg2 Cs1 69.06(12) 1_565 1_565 ?
Mg2 Mg2 Cs1 110.22(9) 10_556 1_565 ?
Cs1 Mg2 Cs1 131.14(17) 5_455 1_565 ?
Cs1 Mg2 Cs1 56.69(4) 13 1_565 ?
Sb2 Mg2 Cs1 60.64(10) 9_565 9_565 ?
Sb1 Mg2 Cs1 121.5(2) 7 9_565 ?
Sb1 Mg2 Cs1 63.08(8) 5_455 9_565 ?
Sb2 Mg2 Cs1 128.43(12) . 9_565 ?
Mg1 Mg2 Cs1 166.16(19) . 9_565 ?
Mg1 Mg2 Cs1 103.14(12) 3 9_565 ?
Mg3 Mg2 Cs1 69.06(12) 1_565 9_565 ?
Mg2 Mg2 Cs1 110.22(9) 10_556 9_565 ?
Cs1 Mg2 Cs1 56.69(4) 5_455 9_565 ?
Cs1 Mg2 Cs1 131.14(17) 13 9_565 ?
Cs1 Mg2 Cs1 85.21(13) 1_565 9_565 ?
Sb1 Mg3 Sb1 92.1(3) 5_445 7_545 ?
Sb1 Mg3 Sb2 119.48(2) 5_445 10_556 ?
Sb1 Mg3 Sb2 119.48(2) 7_545 10_556 ?
Sb1 Mg3 Sb2 119.48(2) 5_445 . ?
Sb1 Mg3 Sb2 119.48(2) 7_545 . ?
Sb2 Mg3 Sb2 89.6(3) 10_556 . ?
Sb1 Mg3 Mg2 54.39(16) 5_445 1_545 ?
Sb1 Mg3 Mg2 54.39(16) 7_545 1_545 ?
Sb2 Mg3 Mg2 168.1(3) 10_556 1_545 ?
Sb2 Mg3 Mg2 102.24(13) . 1_545 ?
Sb1 Mg3 Mg2 54.39(16) 5_445 10_546 ?
Sb1 Mg3 Mg2 54.39(16) 7_545 10_546 ?
Sb2 Mg3 Mg2 102.24(13) 10_556 10_546 ?
Sb2 Mg3 Mg2 168.1(3) . 10_546 ?
Mg2 Mg3 Mg2 65.9(3) 1_545 10_546 ?
Sb1 Mg3 Mg1 166.2(3) 5_445 . ?
Sb1 Mg3 Mg1 101.65(13) 7_545 . ?
Sb2 Mg3 Mg1 53.16(16) 10_556 . ?
Sb2 Mg3 Mg1 53.16(16) . . ?
Mg2 Mg3 Mg1 135.19(11) 1_545 . ?
Mg2 Mg3 Mg1 135.19(11) 10_546 . ?
Sb1 Mg3 Mg1 101.65(13) 5_445 3 ?
Sb1 Mg3 Mg1 166.2(3) 7_545 3 ?
Sb2 Mg3 Mg1 53.16(16) 10_556 3 ?
Sb2 Mg3 Mg1 53.16(16) . 3 ?
Mg2 Mg3 Mg1 135.19(11) 1_545 3 ?
Mg2 Mg3 Mg1 135.19(11) 10_546 3 ?
Mg1 Mg3 Mg1 64.6(3) . 3 ?
Sb1 Mg3 Cs1 61.24(3) 5_445 9 ?
Sb1 Mg3 Cs1 117.86(18) 7_545 9 ?
Sb2 Mg3 Cs1 122.5(2) 10_556 9 ?
Sb2 Mg3 Cs1 58.45(3) . 9 ?
Mg2 Mg3 Cs1 65.32(10) 1_545 9 ?
Mg2 Mg3 Cs1 113.6(2) 10_546 9 ?
Mg1 Mg3 Cs1 111.12(18) . 9 ?
Mg1 Mg3 Cs1 69.91(10) 3 9 ?
Sb1 Mg3 Cs1 117.86(18) 5_445 10_556 ?
Sb1 Mg3 Cs1 61.24(3) 7_545 10_556 ?
Sb2 Mg3 Cs1 58.45(3) 10_556 10_556 ?
Sb2 Mg3 Cs1 122.5(2) . 10_556 ?
Mg2 Mg3 Cs1 113.6(2) 1_545 10_556 ?
Mg2 Mg3 Cs1 65.32(10) 10_546 10_556 ?
Mg1 Mg3 Cs1 69.91(10) . 10_556 ?
Mg1 Mg3 Cs1 111.12(18) 3 10_556 ?
Cs1 Mg3 Cs1 178.9(3) 9 10_556 ?
Sb1 Mg3 Cs1 61.24(3) 5_445 2 ?
Sb1 Mg3 Cs1 117.86(18) 7_545 2 ?
Sb2 Mg3 Cs1 58.45(3) 10_556 2 ?
Sb2 Mg3 Cs1 122.5(2) . 2 ?
Mg2 Mg3 Cs1 113.6(2) 1_545 2 ?
Mg2 Mg3 Cs1 65.32(10) 10_546 2 ?
Mg1 Mg3 Cs1 111.12(18) . 2 ?
Mg1 Mg3 Cs1 69.91(10) 3 2 ?
Cs1 Mg3 Cs1 97.60(3) 9 2 ?
Cs1 Mg3 Cs1 82.39(3) 10_556 2 ?
Sb1 Mg3 Cs1 117.86(18) 5_445 . ?
Sb1 Mg3 Cs1 61.24(3) 7_545 . ?
Sb2 Mg3 Cs1 122.5(2) 10_556 . ?
Sb2 Mg3 Cs1 58.45(3) . . ?
Mg2 Mg3 Cs1 65.32(10) 1_545 . ?
Mg2 Mg3 Cs1 113.6(2) 10_546 . ?
Mg1 Mg3 Cs1 69.91(10) . . ?
Mg1 Mg3 Cs1 111.12(18) 3 . ?
Cs1 Mg3 Cs1 82.39(3) 9 . ?
Cs1 Mg3 Cs1 97.60(3) 10_556 . ?
Cs1 Mg3 Cs1 178.9(3) 2 . ?
Mg1 Sb1 Mg2 140.71(11) . 14_546 ?
Mg1 Sb1 Mg2 140.71(11) . 5_545 ?
Mg2 Sb1 Mg2 78.6(2) 14_546 5_545 ?
Mg1 Sb1 Mg3 115.5(2) . 5 ?
Mg2 Sb1 Mg3 71.16(16) 14_546 5 ?
Mg2 Sb1 Mg3 71.16(16) 5_545 5 ?
Mg1 Sb1 Mg1 115.51(17) . 7_545 ?
Mg2 Sb1 Mg1 69.90(17) 14_546 7_545 ?
Mg2 Sb1 Mg1 69.90(17) 5_545 7_545 ?
Mg3 Sb1 Mg1 129.0(2) 5 7_545 ?
Mg1 Sb1 Cs1 68.34(6) . 6 ?
Mg2 Sb1 Cs1 75.96(13) 14_546 6 ?
Mg2 Sb1 Cs1 145.36(11) 5_545 6 ?
Mg3 Sb1 Cs1 78.61(8) 5 6 ?
Mg1 Sb1 Cs1 121.02(3) 7_545 6 ?
Mg1 Sb1 Cs1 68.34(6) . 13 ?
Mg2 Sb1 Cs1 145.36(11) 14_546 13 ?
Mg2 Sb1 Cs1 75.96(13) 5_545 13 ?
Mg3 Sb1 Cs1 78.61(8) 5 13 ?
Mg1 Sb1 Cs1 121.02(3) 7_545 13 ?
Cs1 Sb1 Cs1 114.57(4) 6 13 ?
Mg1 Sb1 Cs1 78.93(8) . . ?
Mg2 Sb1 Cs1 130.28(14) 14_546 . ?
Mg2 Sb1 Cs1 68.76(10) 5_545 . ?
Mg3 Sb1 Cs1 126.86(2) 5 . ?
Mg1 Sb1 Cs1 64.26(7) 7_545 . ?
Cs1 Sb1 Cs1 145.66(4) 6 . ?
Cs1 Sb1 Cs1 58.998(15) 13 . ?
Mg1 Sb1 Cs1 78.93(8) . 10_556 ?
Mg2 Sb1 Cs1 68.76(10) 14_546 10_556 ?
Mg2 Sb1 Cs1 130.28(14) 5_545 10_556 ?
Mg3 Sb1 Cs1 126.86(2) 5 10_556 ?
Mg1 Sb1 Cs1 64.26(7) 7_545 10_556 ?
Cs1 Sb1 Cs1 58.998(16) 6 10_556 ?
Cs1 Sb1 Cs1 145.66(4) 13 10_556 ?
Cs1 Sb1 Cs1 105.65(4) . 10_556 ?
Mg2 Sb2 Mg1 128.72(13) 9_565 . ?
Mg2 Sb2 Mg1 128.72(13) 9_565 3 ?
Mg1 Sb2 Mg1 79.1(2) . 3 ?
Mg2 Sb2 Mg3 148.6(2) 9_565 . ?
Mg1 Sb2 Mg3 72.60(16) . . ?
Mg1 Sb2 Mg3 72.60(16) 3 . ?
Mg2 Sb2 Mg2 80.6(2) 9_565 . ?
Mg1 Sb2 Mg2 69.97(17) . . ?
Mg1 Sb2 Mg2 69.97(17) 3 . ?
Mg3 Sb2 Mg2 130.8(2) . . ?
Mg2 Sb2 Cs1 79.13(9) 9_565 9 ?
Mg1 Sb2 Cs1 151.95(11) . 9 ?
Mg1 Sb2 Cs1 84.88(13) 3 9 ?
Mg3 Sb2 Cs1 80.71(9) . 9 ?
Mg2 Sb2 Cs1 125.42(5) . 9 ?
Mg2 Sb2 Cs1 79.13(9) 9_565 . ?
Mg1 Sb2 Cs1 84.88(13) . . ?
Mg1 Sb2 Cs1 151.95(11) 3 . ?
Mg3 Sb2 Cs1 80.71(9) . . ?
Mg2 Sb2 Cs1 125.42(5) . . ?
Cs1 Sb2 Cs1 99.41(4) 9 . ?
Mg2 Sb2 Cs1 67.33(6) 9_565 13 ?
Mg1 Sb2 Cs1 62.72(10) . 13 ?
Mg1 Sb2 Cs1 129.41(14) 3 13 ?
Mg3 Sb2 Cs1 120.39(2) . 13 ?
Mg2 Sb2 Cs1 66.57(5) . 13 ?
Cs1 Sb2 Cs1 142.34(4) 9 13 ?
Cs1 Sb2 Cs1 58.849(16) . 13 ?
Mg2 Sb2 Cs1 67.33(6) 9_565 5_455 ?
Mg1 Sb2 Cs1 129.41(14) . 5_455 ?
Mg1 Sb2 Cs1 62.72(10) 3 5_455 ?
Mg3 Sb2 Cs1 120.39(2) . 5_455 ?
Mg2 Sb2 Cs1 66.57(5) . 5_455 ?
Cs1 Sb2 Cs1 58.849(15) 9 5_455 ?
Cs1 Sb2 Cs1 142.35(4) . 5_455 ?
Cs1 Sb2 Cs1 118.20(4) 13 5_455 ?

_refine_diff_density_max         2.131
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.481

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_x1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1585841'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Mg5 Rb2 Sb4'
_chemical_formula_weight         779.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.047(11)
_cell_length_b                   7.813(7)
_cell_length_c                   13.084(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1334(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    804
_cell_measurement_theta_min      3.039
_cell_measurement_theta_max      27.092

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.882
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.602
_exptl_transmission_factor_max   0.841
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    15.446
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7870
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             804
_reflns_number_gt                641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+3.8859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         804
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.21608(6) 0.0000 0.0000 0.0086(2) Uani 1 2 d S T P . .
Mg1 Mg 0.1395(2) 0.3734(4) 0.2500 0.0069(6) Uani 1 2 d S T P . .
Mg2 Mg 0.0000 0.6388(4) 0.1121(2) 0.0061(6) Uani 1 2 d S T P . .
Mg3 Mg 0.0000 0.0018(6) 0.2500 0.0082(9) Uani 1 4 d S T P . .
Sb1 Sb 0.33990(4) 0.24637(7) 0.2500 0.00484(15) Uani 1 2 d S T P . .
Sb2 Sb 0.0000 0.26512(7) 0.09321(4) 0.00478(15) 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
Rb1 Sb2 3.705(2) 9 ?
Rb1 Sb2 3.705(2) . ?
Rb1 Sb1 3.894(3) 13 ?
Rb1 Sb1 3.894(3) 7_545 ?
Rb1 Mg1 3.902(3) 7_545 ?
Rb1 Mg1 3.902(3) 13 ?
Rb1 Rb1 4.006(3) 13 ?
Rb1 Rb1 4.006(3) 13_545 ?
Rb1 Sb1 4.125(3) 11 ?
Rb1 Sb1 4.125(3) . ?
Rb1 Mg2 4.129(3) 5_545 ?
Rb1 Mg2 4.129(3) 13 ?
Mg1 Sb1 2.797(4) . ?
Mg1 Sb2 2.870(3) . ?
Mg1 Sb2 2.870(3) 10_556 ?
Mg1 Sb1 2.926(4) 7 ?
Mg1 Mg2 3.296(4) . ?
Mg1 Mg2 3.296(4) 10_556 ?
Mg1 Mg3 3.427(5) . ?
Mg1 Mg1 3.640(7) 3 ?
Mg1 Rb1 3.902(3) 6 ?
Mg1 Rb1 3.902(3) 13 ?
Mg1 Rb1 4.496(3) 10_556 ?
Mg2 Sb2 2.790(4) 9_565 ?
Mg2 Sb1 2.885(3) 7 ?
Mg2 Sb1 2.885(3) 5_455 ?
Mg2 Sb2 2.930(4) . ?
Mg2 Mg1 3.296(4) 3 ?
Mg2 Mg3 3.361(5) 1_565 ?
Mg2 Mg2 3.608(7) 10_556 ?
Mg2 Mg2 3.649(6) 9_565 ?
Mg2 Rb1 4.129(3) 5_455 ?
Mg2 Rb1 4.129(3) 13 ?
Mg2 Rb1 4.250(3) 1_565 ?
Mg3 Sb1 2.889(3) 5_445 ?
Mg3 Sb1 2.889(3) 7_545 ?
Mg3 Sb2 2.906(4) 10_556 ?
Mg3 Sb2 2.906(4) . ?
Mg3 Mg2 3.361(5) 1_545 ?
Mg3 Mg2 3.361(5) 10_546 ?
Mg3 Mg1 3.427(5) 3 ?
Mg3 Rb1 4.318(3) 9 ?
Mg3 Rb1 4.318(3) 10_556 ?
Mg3 Rb1 4.318(3) 2 ?
Sb1 Mg2 2.885(3) 14_546 ?
Sb1 Mg2 2.885(3) 5_545 ?
Sb1 Mg3 2.889(4) 5 ?
Sb1 Mg1 2.926(4) 7_545 ?
Sb1 Rb1 3.894(3) 6 ?
Sb1 Rb1 3.894(3) 13 ?
Sb1 Rb1 4.125(3) 10_556 ?
Sb2 Mg2 2.790(4) 9_565 ?
Sb2 Mg1 2.870(3) 3 ?
Sb2 Rb1 3.705(2) 9 ?
Sb2 Rb1 4.310(3) 13 ?
Sb2 Rb1 4.310(3) 5_455 ?

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
Sb2 Rb1 Sb2 80.90(7) 9 . ?
Sb2 Rb1 Sb1 82.26(4) 9 13 ?
Sb2 Rb1 Sb1 81.33(5) . 13 ?
Sb2 Rb1 Sb1 81.33(5) 9 7_545 ?
Sb2 Rb1 Sb1 82.26(4) . 7_545 ?
Sb1 Rb1 Sb1 158.38(4) 13 7_545 ?
Sb2 Rb1 Mg1 120.11(6) 9 7_545 ?
Sb2 Rb1 Mg1 103.49(6) . 7_545 ?
Sb1 Rb1 Mg1 157.48(5) 13 7_545 ?
Sb1 Rb1 Mg1 42.05(6) 7_545 7_545 ?
Sb2 Rb1 Mg1 103.49(6) 9 13 ?
Sb2 Rb1 Mg1 120.11(6) . 13 ?
Sb1 Rb1 Mg1 42.05(6) 13 13 ?
Sb1 Rb1 Mg1 157.48(5) 7_545 13 ?
Mg1 Rb1 Mg1 122.25(10) 7_545 13 ?
Sb2 Rb1 Rb1 135.51(3) 9 13 ?
Sb2 Rb1 Rb1 67.84(5) . 13 ?
Sb1 Rb1 Rb1 62.94(3) 13 13 ?
Sb1 Rb1 Rb1 122.54(3) 7_545 13 ?
Mg1 Rb1 Rb1 98.08(5) 7_545 13 ?
Mg1 Rb1 Rb1 69.27(4) 13 13 ?
Sb2 Rb1 Rb1 67.84(5) 9 13_545 ?
Sb2 Rb1 Rb1 135.51(3) . 13_545 ?
Sb1 Rb1 Rb1 122.54(3) 13 13_545 ?
Sb1 Rb1 Rb1 62.94(3) 7_545 13_545 ?
Mg1 Rb1 Rb1 69.27(4) 7_545 13_545 ?
Mg1 Rb1 Rb1 98.08(5) 13 13_545 ?
Rb1 Rb1 Rb1 154.47(6) 13 13_545 ?
Sb2 Rb1 Sb1 77.06(5) 9 11 ?
Sb2 Rb1 Sb1 145.08(2) . 11 ?
Sb1 Rb1 Sb1 69.19(6) 13 11 ?
Sb1 Rb1 Sb1 120.14(6) 7_545 11 ?
Mg1 Rb1 Sb1 110.93(7) 7_545 11 ?
Mg1 Rb1 Sb1 42.65(6) 13 11 ?
Rb1 Rb1 Sb1 111.63(4) 13 11 ?
Rb1 Rb1 Sb1 57.20(3) 13_545 11 ?
Sb2 Rb1 Sb1 145.08(2) 9 . ?
Sb2 Rb1 Sb1 77.06(5) . . ?
Sb1 Rb1 Sb1 120.14(6) 13 . ?
Sb1 Rb1 Sb1 69.19(6) 7_545 . ?
Mg1 Rb1 Sb1 42.65(6) 7_545 . ?
Mg1 Rb1 Sb1 110.93(7) 13 . ?
Rb1 Rb1 Sb1 57.20(3) 13 . ?
Rb1 Rb1 Sb1 111.63(4) 13_545 . ?
Sb1 Rb1 Sb1 133.89(5) 11 . ?
Sb2 Rb1 Mg2 161.16(4) 9 5_545 ?
Sb2 Rb1 Mg2 114.76(6) . 5_545 ?
Sb1 Rb1 Mg2 109.46(5) 13 5_545 ?
Sb1 Rb1 Mg2 90.20(5) 7_545 5_545 ?
Mg1 Rb1 Mg2 48.36(6) 7_545 5_545 ?
Mg1 Rb1 Mg2 78.35(7) 13 5_545 ?
Rb1 Rb1 Mg2 62.98(4) 13 5_545 ?
Rb1 Rb1 Mg2 93.32(6) 13_545 5_545 ?
Sb1 Rb1 Mg2 93.04(6) 11 5_545 ?
Sb1 Rb1 Mg2 40.92(4) . 5_545 ?
Sb2 Rb1 Mg2 114.76(6) 9 13 ?
Sb2 Rb1 Mg2 161.16(4) . 13 ?
Sb1 Rb1 Mg2 90.20(5) 13 13 ?
Sb1 Rb1 Mg2 109.46(5) 7_545 13 ?
Mg1 Rb1 Mg2 78.35(7) 7_545 13 ?
Mg1 Rb1 Mg2 48.36(6) 13 13 ?
Rb1 Rb1 Mg2 93.32(6) 13 13 ?
Rb1 Rb1 Mg2 62.98(4) 13_545 13 ?
Sb1 Rb1 Mg2 40.92(4) 11 13 ?
Sb1 Rb1 Mg2 93.03(6) . 13 ?
Mg2 Rb1 Mg2 52.44(9) 5_545 13 ?
Sb1 Mg1 Sb2 119.22(8) . . ?
Sb1 Mg1 Sb2 119.22(8) . 10_556 ?
Sb2 Mg1 Sb2 91.26(11) . 10_556 ?
Sb1 Mg1 Sb1 105.51(10) . 7 ?
Sb2 Mg1 Sb1 110.60(8) . 7 ?
Sb2 Mg1 Sb1 110.60(8) 10_556 7 ?
Sb1 Mg1 Mg2 137.68(8) . . ?
Sb2 Mg1 Mg2 56.23(8) . . ?
Sb2 Mg1 Mg2 103.09(11) 10_556 . ?
Sb1 Mg1 Mg2 54.86(7) 7 . ?
Sb1 Mg1 Mg2 137.68(8) . 10_556 ?
Sb2 Mg1 Mg2 103.09(11) . 10_556 ?
Sb2 Mg1 Mg2 56.23(8) 10_556 10_556 ?
Sb1 Mg1 Mg2 54.86(7) 7 10_556 ?
Mg2 Mg1 Mg2 66.36(12) . 10_556 ?
Sb1 Mg1 Mg3 101.29(11) . . ?
Sb2 Mg1 Mg3 54.09(6) . . ?
Sb2 Mg1 Mg3 54.09(6) 10_556 . ?
Sb1 Mg1 Mg3 153.20(12) 7 . ?
Mg2 Mg1 Mg3 103.88(10) . . ?
Mg2 Mg1 Mg3 103.88(10) 10_556 . ?
Sb1 Mg1 Mg1 159.21(6) . 3 ?
Sb2 Mg1 Mg1 50.64(6) . 3 ?
Sb2 Mg1 Mg1 50.64(6) 10_556 3 ?
Sb1 Mg1 Mg1 95.28(6) 7 3 ?
Mg2 Mg1 Mg1 56.49(6) . 3 ?
Mg2 Mg1 Mg1 56.49(6) 10_556 3 ?
Mg3 Mg1 Mg1 57.92(7) . 3 ?
Sb1 Mg1 Rb1 68.81(6) . 6 ?
Sb2 Mg1 Rb1 168.55(8) . 6 ?
Sb2 Mg1 Rb1 77.40(6) 10_556 6 ?
Sb1 Mg1 Rb1 72.74(5) 7 6 ?
Mg2 Mg1 Rb1 124.46(10) . 6 ?
Mg2 Mg1 Rb1 69.42(7) 10_556 6 ?
Mg3 Mg1 Rb1 118.11(5) . 6 ?
Mg1 Mg1 Rb1 118.88(5) 3 6 ?
Sb1 Mg1 Rb1 68.81(6) . 13 ?
Sb2 Mg1 Rb1 77.40(6) . 13 ?
Sb2 Mg1 Rb1 168.55(8) 10_556 13 ?
Sb1 Mg1 Rb1 72.74(5) 7 13 ?
Mg2 Mg1 Rb1 69.42(7) . 13 ?
Mg2 Mg1 Rb1 124.46(10) 10_556 13 ?
Mg3 Mg1 Rb1 118.11(5) . 13 ?
Mg1 Mg1 Rb1 118.88(5) 3 13 ?
Rb1 Mg1 Rb1 113.90(9) 6 13 ?
Sb1 Mg1 Rb1 64.01(5) . . ?
Sb2 Mg1 Rb1 55.22(5) . . ?
Sb2 Mg1 Rb1 118.02(10) 10_556 . ?
Sb1 Mg1 Rb1 128.74(5) 7 . ?
Mg2 Mg1 Rb1 97.63(8) . . ?
Mg2 Mg1 Rb1 158.30(8) 10_556 . ?
Mg3 Mg1 Rb1 64.41(6) . . ?
Mg1 Mg1 Rb1 102.84(4) 3 . ?
Rb1 Mg1 Rb1 131.84(8) 6 . ?
Rb1 Mg1 Rb1 56.45(5) 13 . ?
Sb1 Mg1 Rb1 64.01(5) . 10_556 ?
Sb2 Mg1 Rb1 118.02(9) . 10_556 ?
Sb2 Mg1 Rb1 55.22(6) 10_556 10_556 ?
Sb1 Mg1 Rb1 128.74(5) 7 10_556 ?
Mg2 Mg1 Rb1 158.30(8) . 10_556 ?
Mg2 Mg1 Rb1 97.63(8) 10_556 10_556 ?
Mg3 Mg1 Rb1 64.41(6) . 10_556 ?
Mg1 Mg1 Rb1 102.84(4) 3 10_556 ?
Rb1 Mg1 Rb1 56.45(5) 6 10_556 ?
Rb1 Mg1 Rb1 131.84(8) 13 10_556 ?
Rb1 Mg1 Rb1 93.37(9) . 10_556 ?
Sb2 Mg2 Sb1 121.58(8) 9_565 7 ?
Sb2 Mg2 Sb1 121.58(8) 9_565 5_455 ?
Sb1 Mg2 Sb1 92.78(11) 7 5_455 ?
Sb2 Mg2 Sb2 100.77(9) 9_565 . ?
Sb1 Mg2 Sb2 110.07(7) 7 . ?
Sb1 Mg2 Sb2 110.07(7) 5_455 . ?
Sb2 Mg2 Mg1 134.14(8) 9_565 . ?
Sb1 Mg2 Mg1 56.04(8) 7 . ?
Sb1 Mg2 Mg1 103.94(11) 5_455 . ?
Sb2 Mg2 Mg1 54.51(7) . . ?
Sb2 Mg2 Mg1 134.14(8) 9_565 3 ?
Sb1 Mg2 Mg1 103.94(11) 7 3 ?
Sb1 Mg2 Mg1 56.04(8) 5_455 3 ?
Sb2 Mg2 Mg1 54.51(7) . 3 ?
Mg1 Mg2 Mg1 67.02(12) . 3 ?
Sb2 Mg2 Mg3 106.84(11) 9_565 1_565 ?
Sb1 Mg2 Mg3 54.45(6) 7 1_565 ?
Sb1 Mg2 Mg3 54.45(6) 5_455 1_565 ?
Sb2 Mg2 Mg3 152.39(11) . 1_565 ?
Mg1 Mg2 Mg3 103.71(10) . 1_565 ?
Mg1 Mg2 Mg3 103.71(10) 3 1_565 ?
Sb2 Mg2 Mg2 164.39(6) 9_565 10_556 ?
Sb1 Mg2 Mg2 51.30(6) 7 10_556 ?
Sb1 Mg2 Mg2 51.30(6) 5_455 10_556 ?
Sb2 Mg2 Mg2 94.85(6) . 10_556 ?
Mg1 Mg2 Mg2 56.82(6) . 10_556 ?
Mg1 Mg2 Mg2 56.82(6) 3 10_556 ?
Mg3 Mg2 Mg2 57.54(7) 1_565 10_556 ?
Sb2 Mg2 Mg2 52.08(9) 9_565 9_565 ?
Sb1 Mg2 Mg2 132.53(6) 7 9_565 ?
Sb1 Mg2 Mg2 132.53(6) 5_455 9_565 ?
Sb2 Mg2 Mg2 48.68(7) . 9_565 ?
Mg1 Mg2 Mg2 93.80(11) . 9_565 ?
Mg1 Mg2 Mg2 93.80(11) 3 9_565 ?
Mg3 Mg2 Mg2 158.93(14) 1_565 9_565 ?
Mg2 Mg2 Mg2 143.53(10) 10_556 9_565 ?
Sb2 Mg2 Rb1 74.25(5) 9_565 5_455 ?
Sb1 Mg2 Rb1 161.47(8) 7 5_455 ?
Sb1 Mg2 Rb1 69.46(6) 5_455 5_455 ?
Sb2 Mg2 Rb1 73.04(4) . 5_455 ?
Mg1 Mg2 Rb1 121.64(10) . 5_455 ?
Mg1 Mg2 Rb1 62.22(6) 3 5_455 ?
Mg3 Mg2 Rb1 114.35(5) 1_565 5_455 ?
Mg2 Mg2 Rb1 110.81(4) 10_556 5_455 ?
Mg2 Mg2 Rb1 63.78(4) 9_565 5_455 ?
Sb2 Mg2 Rb1 74.25(5) 9_565 13 ?
Sb1 Mg2 Rb1 69.46(6) 7 13 ?
Sb1 Mg2 Rb1 161.47(8) 5_455 13 ?
Sb2 Mg2 Rb1 73.04(4) . 13 ?
Mg1 Mg2 Rb1 62.22(6) . 13 ?
Mg1 Mg2 Rb1 121.64(10) 3 13 ?
Mg3 Mg2 Rb1 114.35(4) 1_565 13 ?
Mg2 Mg2 Rb1 110.81(4) 10_556 13 ?
Mg2 Mg2 Rb1 63.78(4) 9_565 13 ?
Rb1 Mg2 Rb1 127.56(9) 5_455 13 ?
Sb2 Mg2 Rb1 59.26(4) 9_565 1_565 ?
Sb1 Mg2 Rb1 62.75(6) 7 1_565 ?
Sb1 Mg2 Rb1 120.17(10) 5_455 1_565 ?
Sb2 Mg2 Rb1 129.23(6) . 1_565 ?
Mg1 Mg2 Rb1 103.91(8) . 1_565 ?
Mg1 Mg2 Rb1 166.60(8) 3 1_565 ?
Mg3 Mg2 Rb1 67.97(7) 1_565 1_565 ?
Mg2 Mg2 Rb1 110.19(4) 10_556 1_565 ?
Mg2 Mg2 Rb1 96.72(9) 9_565 1_565 ?
Rb1 Mg2 Rb1 130.30(8) 5_455 1_565 ?
Rb1 Mg2 Rb1 57.09(5) 13 1_565 ?
Sb1 Mg3 Sb1 92.62(14) 5_445 7_545 ?
Sb1 Mg3 Sb2 119.29(4) 5_445 10_556 ?
Sb1 Mg3 Sb2 119.29(4) 7_545 10_556 ?
Sb1 Mg3 Sb2 119.29(4) 5_445 . ?
Sb1 Mg3 Sb2 119.29(4) 7_545 . ?
Sb2 Mg3 Sb2 89.83(14) 10_556 . ?
Sb1 Mg3 Mg2 54.35(8) 5_445 1_545 ?
Sb1 Mg3 Mg2 54.35(8) 7_545 1_545 ?
Sb2 Mg3 Mg2 167.55(11) 10_556 1_545 ?
Sb2 Mg3 Mg2 102.63(9) . 1_545 ?
Sb1 Mg3 Mg2 54.35(8) 5_445 10_546 ?
Sb1 Mg3 Mg2 54.35(8) 7_545 10_546 ?
Sb2 Mg3 Mg2 102.63(9) 10_556 10_546 ?
Sb2 Mg3 Mg2 167.55(11) . 10_546 ?
Mg2 Mg3 Mg2 64.92(14) 1_545 10_546 ?
Sb1 Mg3 Mg1 165.76(11) 5_445 . ?
Sb1 Mg3 Mg1 101.61(9) 7_545 . ?
Sb2 Mg3 Mg1 53.12(8) 10_556 . ?
Sb2 Mg3 Mg1 53.12(8) . . ?
Mg2 Mg3 Mg1 135.64(6) 1_545 . ?
Mg2 Mg3 Mg1 135.64(6) 10_546 . ?
Sb1 Mg3 Mg1 101.61(9) 5_445 3 ?
Sb1 Mg3 Mg1 165.76(11) 7_545 3 ?
Sb2 Mg3 Mg1 53.12(8) 10_556 3 ?
Sb2 Mg3 Mg1 53.12(8) . 3 ?
Mg2 Mg3 Mg1 135.64(6) 1_545 3 ?
Mg2 Mg3 Mg1 135.64(6) 10_546 3 ?
Mg1 Mg3 Mg1 64.15(14) . 3 ?
Sb1 Mg3 Rb1 61.69(4) 5_445 9 ?
Sb1 Mg3 Rb1 118.03(8) 7_545 9 ?
Sb2 Mg3 Rb1 122.48(9) 10_556 9 ?
Sb2 Mg3 Rb1 57.82(4) . 9 ?
Mg2 Mg3 Rb1 65.85(5) 1_545 9 ?
Mg2 Mg3 Rb1 113.82(9) 10_546 9 ?
Mg1 Mg3 Rb1 110.45(9) . 9 ?
Mg1 Mg3 Rb1 69.88(5) 3 9 ?
Sb1 Mg3 Rb1 118.03(8) 5_445 10_556 ?
Sb1 Mg3 Rb1 61.69(4) 7_545 10_556 ?
Sb2 Mg3 Rb1 57.82(4) 10_556 10_556 ?
Sb2 Mg3 Rb1 122.48(9) . 10_556 ?
Mg2 Mg3 Rb1 113.82(9) 1_545 10_556 ?
Mg2 Mg3 Rb1 65.85(5) 10_546 10_556 ?
Mg1 Mg3 Rb1 69.88(5) . 10_556 ?
Mg1 Mg3 Rb1 110.45(9) 3 10_556 ?
Rb1 Mg3 Rb1 179.64(11) 9 10_556 ?
Sb1 Mg3 Rb1 61.69(4) 5_445 2 ?
Sb1 Mg3 Rb1 118.03(8) 7_545 2 ?
Sb2 Mg3 Rb1 57.82(4) 10_556 2 ?
Sb2 Mg3 Rb1 122.48(9) . 2 ?
Mg2 Mg3 Rb1 113.82(9) 1_545 2 ?
Mg2 Mg3 Rb1 65.85(5) 10_546 2 ?
Mg1 Mg3 Rb1 110.45(9) . 2 ?
Mg1 Mg3 Rb1 69.88(5) 3 2 ?
Rb1 Mg3 Rb1 98.48(7) 9 2 ?
Rb1 Mg3 Rb1 81.52(7) 10_556 2 ?
Sb1 Mg3 Rb1 118.03(8) 5_445 . ?
Sb1 Mg3 Rb1 61.69(4) 7_545 . ?
Sb2 Mg3 Rb1 122.48(9) 10_556 . ?
Sb2 Mg3 Rb1 57.82(4) . . ?
Mg2 Mg3 Rb1 65.85(5) 1_545 . ?
Mg2 Mg3 Rb1 113.82(9) 10_546 . ?
Mg1 Mg3 Rb1 69.88(5) . . ?
Mg1 Mg3 Rb1 110.45(9) 3 . ?
Rb1 Mg3 Rb1 81.52(7) 9 . ?
Rb1 Mg3 Rb1 98.48(7) 10_556 . ?
Rb1 Mg3 Rb1 179.64(11) 2 . ?
Mg1 Sb1 Mg2 141.29(6) . 14_546 ?
Mg1 Sb1 Mg2 141.29(6) . 5_545 ?
Mg2 Sb1 Mg2 77.40(11) 14_546 5_545 ?
Mg1 Sb1 Mg3 115.53(10) . 5 ?
Mg2 Sb1 Mg3 71.20(8) 14_546 5 ?
Mg2 Sb1 Mg3 71.20(8) 5_545 5 ?
Mg1 Sb1 Mg1 116.06(8) . 7_545 ?
Mg2 Sb1 Mg1 69.10(7) 14_546 7_545 ?
Mg2 Sb1 Mg1 69.10(7) 5_545 7_545 ?
Mg3 Sb1 Mg1 128.41(10) 5 7_545 ?
Mg1 Sb1 Rb1 69.15(3) . 6 ?
Mg2 Sb1 Rb1 76.05(7) 14_546 6 ?
Mg2 Sb1 Rb1 144.03(5) 5_545 6 ?
Mg3 Sb1 Rb1 77.53(5) 5 6 ?
Mg1 Sb1 Rb1 121.60(3) 7_545 6 ?
Mg1 Sb1 Rb1 69.15(3) . 13 ?
Mg2 Sb1 Rb1 144.03(5) 14_546 13 ?
Mg2 Sb1 Rb1 76.05(7) 5_545 13 ?
Mg3 Sb1 Rb1 77.53(5) 5 13 ?
Mg1 Sb1 Rb1 121.60(3) 7_545 13 ?
Rb1 Sb1 Rb1 114.30(6) 6 13 ?
Mg1 Sb1 Rb1 78.43(5) . . ?
Mg2 Sb1 Rb1 130.05(7) 14_546 . ?
Mg2 Sb1 Rb1 69.62(7) 5_545 . ?
Mg3 Sb1 Rb1 127.27(3) 5 . ?
Mg1 Sb1 Rb1 64.62(4) 7_545 . ?
Rb1 Sb1 Rb1 146.12(4) 6 . ?
Rb1 Sb1 Rb1 59.86(6) 13 . ?
Mg1 Sb1 Rb1 78.43(5) . 10_556 ?
Mg2 Sb1 Rb1 69.62(7) 14_546 10_556 ?
Mg2 Sb1 Rb1 130.05(7) 5_545 10_556 ?
Mg3 Sb1 Rb1 127.27(3) 5 10_556 ?
Mg1 Sb1 Rb1 64.62(4) 7_545 10_556 ?
Rb1 Sb1 Rb1 59.86(6) 6 10_556 ?
Rb1 Sb1 Rb1 146.12(4) 13 10_556 ?
Rb1 Sb1 Rb1 104.93(6) . 10_556 ?
Mg2 Sb2 Mg1 127.52(7) 9_565 . ?
Mg2 Sb2 Mg1 127.52(7) 9_565 3 ?
Mg1 Sb2 Mg1 78.71(12) . 3 ?
Mg2 Sb2 Mg3 150.53(9) 9_565 . ?
Mg1 Sb2 Mg3 72.79(8) . . ?
Mg1 Sb2 Mg3 72.79(8) 3 . ?
Mg2 Sb2 Mg2 79.23(9) 9_565 . ?
Mg1 Sb2 Mg2 69.26(7) . . ?
Mg1 Sb2 Mg2 69.26(7) 3 . ?
Mg3 Sb2 Mg2 130.24(9) . . ?
Mg2 Sb2 Rb1 80.41(5) 9_565 9 ?
Mg1 Sb2 Rb1 151.97(5) . 9 ?
Mg1 Sb2 Rb1 85.27(8) 3 9 ?
Mg3 Sb2 Rb1 80.59(6) . 9 ?
Mg2 Sb2 Rb1 125.80(4) . 9 ?
Mg2 Sb2 Rb1 80.41(5) 9_565 . ?
Mg1 Sb2 Rb1 85.27(8) . . ?
Mg1 Sb2 Rb1 151.97(5) 3 . ?
Mg3 Sb2 Rb1 80.59(6) . . ?
Mg2 Sb2 Rb1 125.80(4) . . ?
Rb1 Sb2 Rb1 99.10(7) 9 . ?
Mg2 Sb2 Rb1 67.23(3) 9_565 13 ?
Mg1 Sb2 Rb1 62.08(7) . 13 ?
Mg1 Sb2 Rb1 128.44(7) 3 13 ?
Mg3 Sb2 Rb1 120.09(3) . 13 ?
Mg2 Sb2 Rb1 66.40(3) . 13 ?
Rb1 Sb2 Rb1 143.03(4) 9 13 ?
Rb1 Sb2 Rb1 59.40(6) . 13 ?
Mg2 Sb2 Rb1 67.23(3) 9_565 5_455 ?
Mg1 Sb2 Rb1 128.44(7) . 5_455 ?
Mg1 Sb2 Rb1 62.08(7) 3 5_455 ?
Mg3 Sb2 Rb1 120.09(3) . 5_455 ?
Mg2 Sb2 Rb1 66.40(3) . 5_455 ?
Rb1 Sb2 Rb1 59.40(6) 9 5_455 ?
Rb1 Sb2 Rb1 143.03(4) . 5_455 ?
Rb1 Sb2 Rb1 118.51(6) 13 5_455 ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.280

_shelxl_version_number           2014/6



