data_try_1
_audit_creation_date               2019-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(Li4 Mg2 S16 Sn6)'
_chemical_formula_sum              'Li2 Mg S8 Sn3'
_chemical_formula_weight           650.84
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Li' 'Li' -0.0003 0.0001
 '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'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' -0.6537 1.4246
 '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        'cubic'
_space_group_IT_number             227
_space_group_name_H-M_alt          'F d -3 m'
_space_group_name_Hall             '-F 4vw 2vw 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+3/4, -y+1/4, z+1/2'
 '-x+1/4, y+1/2, -z+3/4'
 'x+1/2, -y+3/4, -z+1/4'
 'z, x, y'
 'z+1/2, -x+3/4, -y+1/4'
 '-z+3/4, -x+1/4, y+1/2'
 '-z+1/4, x+1/2, -y+3/4'
 'y, z, x'
 '-y+1/4, z+1/2, -x+3/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+3/4, -z+1/4, x+1/2'
 'y+3/4, x+1/4, -z+1/2'
 '-y, -x, -z'
 'y+1/4, -x+1/2, z+3/4'
 '-y+1/2, x+3/4, z+1/4'
 'x+3/4, z+1/4, -y+1/2'
 '-x+1/2, z+3/4, y+1/4'
 '-x, -z, -y'
 'x+1/4, -z+1/2, y+3/4'
 'z+3/4, y+1/4, -x+1/2'
 'z+1/4, -y+1/2, x+3/4'
 '-z+1/2, y+3/4, x+1/4'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x+3/4, -y+3/4, z+1'
 '-x+1/4, y+1, -z+5/4'
 'x+1/2, -y+5/4, -z+3/4'
 'z, x+1/2, y+1/2'
 'z+1/2, -x+5/4, -y+3/4'
 '-z+3/4, -x+3/4, y+1'
 '-z+1/4, x+1, -y+5/4'
 'y, z+1/2, x+1/2'
 '-y+1/4, z+1, -x+5/4'
 'y+1/2, -z+5/4, -x+3/4'
 '-y+3/4, -z+3/4, x+1'
 'y+3/4, x+3/4, -z+1'
 '-y, -x+1/2, -z+1/2'
 'y+1/4, -x+1, z+5/4'
 '-y+1/2, x+5/4, z+3/4'
 'x+3/4, z+3/4, -y+1'
 '-x+1/2, z+5/4, y+3/4'
 '-x, -z+1/2, -y+1/2'
 'x+1/4, -z+1, y+5/4'
 'z+3/4, y+3/4, -x+1'
 'z+1/4, -y+1, x+5/4'
 '-z+1/2, y+5/4, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+5/4, -y+1/4, z+1'
 '-x+3/4, y+1/2, -z+5/4'
 'x+1, -y+3/4, -z+3/4'
 'z+1/2, x, y+1/2'
 'z+1, -x+3/4, -y+3/4'
 '-z+5/4, -x+1/4, y+1'
 '-z+3/4, x+1/2, -y+5/4'
 'y+1/2, z, x+1/2'
 '-y+3/4, z+1/2, -x+5/4'
 'y+1, -z+3/4, -x+3/4'
 '-y+5/4, -z+1/4, x+1'
 'y+5/4, x+1/4, -z+1'
 '-y+1/2, -x, -z+1/2'
 'y+3/4, -x+1/2, z+5/4'
 '-y+1, x+3/4, z+3/4'
 'x+5/4, z+1/4, -y+1'
 '-x+1, z+3/4, y+3/4'
 '-x+1/2, -z, -y+1/2'
 'x+3/4, -z+1/2, y+5/4'
 'z+5/4, y+1/4, -x+1'
 'z+3/4, -y+1/2, x+5/4'
 '-z+1, y+3/4, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+3/4, y+1, -z+3/4'
 'x+1, -y+5/4, -z+1/4'
 'z+1/2, x+1/2, y'
 'z+1, -x+5/4, -y+1/4'
 '-z+5/4, -x+3/4, y+1/2'
 '-z+3/4, x+1, -y+3/4'
 'y+1/2, z+1/2, x'
 '-y+3/4, z+1, -x+3/4'
 'y+1, -z+5/4, -x+1/4'
 '-y+5/4, -z+3/4, x+1/2'
 'y+5/4, x+3/4, -z+1/2'
 '-y+1/2, -x+1/2, -z'
 'y+3/4, -x+1, z+3/4'
 '-y+1, x+5/4, z+1/4'
 'x+5/4, z+3/4, -y+1/2'
 '-x+1, z+5/4, y+1/4'
 '-x+1/2, -z+1/2, -y'
 'x+3/4, -z+1, y+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+3/4, -y+1, x+3/4'
 '-z+1, y+5/4, x+1/4'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x-3/4, y-1/4, -z-1/2'
 'x-1/4, -y-1/2, z-3/4'
 '-x-1/2, y-3/4, z-1/4'
 '-z, -x, -y'
 '-z-1/2, x-3/4, y-1/4'
 'z-3/4, x-1/4, -y-1/2'
 'z-1/4, -x-1/2, y-3/4'
 '-y, -z, -x'
 'y-1/4, -z-1/2, x-3/4'
 '-y-1/2, z-3/4, x-1/4'
 'y-3/4, z-1/4, -x-1/2'
 '-y-3/4, -x-1/4, z-1/2'
 'y, x, z'
 '-y-1/4, x-1/2, -z-3/4'
 'y-1/2, -x-3/4, -z-1/4'
 '-x-3/4, -z-1/4, y-1/2'
 'x-1/2, -z-3/4, -y-1/4'
 'x, z, y'
 '-x-1/4, z-1/2, -y-3/4'
 '-z-3/4, -y-1/4, x-1/2'
 '-z-1/4, y-1/2, -x-3/4'
 'z-1/2, -y-3/4, -x-1/4'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x-3/4, y+1/4, -z'
 'x-1/4, -y, z-1/4'
 '-x-1/2, y-1/4, z+1/4'
 '-z, -x+1/2, -y+1/2'
 '-z-1/2, x-1/4, y+1/4'
 'z-3/4, x+1/4, -y'
 'z-1/4, -x, y-1/4'
 '-y, -z+1/2, -x+1/2'
 'y-1/4, -z, x-1/4'
 '-y-1/2, z-1/4, x+1/4'
 'y-3/4, z+1/4, -x'
 '-y-3/4, -x+1/4, z'
 'y, x+1/2, z+1/2'
 '-y-1/4, x, -z-1/4'
 'y-1/2, -x-1/4, -z+1/4'
 '-x-3/4, -z+1/4, y'
 'x-1/2, -z-1/4, -y+1/4'
 'x, z+1/2, y+1/2'
 '-x-1/4, z, -y-1/4'
 '-z-3/4, -y+1/4, x'
 '-z-1/4, y, -x-1/4'
 'z-1/2, -y-1/4, -x+1/4'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x-1/4, y-1/4, -z'
 'x+1/4, -y-1/2, z-1/4'
 '-x, y-3/4, z+1/4'
 '-z+1/2, -x, -y+1/2'
 '-z, x-3/4, y+1/4'
 'z-1/4, x-1/4, -y'
 'z+1/4, -x-1/2, y-1/4'
 '-y+1/2, -z, -x+1/2'
 'y+1/4, -z-1/2, x-1/4'
 '-y, z-3/4, x+1/4'
 'y-1/4, z-1/4, -x'
 '-y-1/4, -x-1/4, z'
 'y+1/2, x, z+1/2'
 '-y+1/4, x-1/2, -z-1/4'
 'y, -x-3/4, -z+1/4'
 '-x-1/4, -z-1/4, y'
 'x, -z-3/4, -y+1/4'
 'x+1/2, z, y+1/2'
 '-x+1/4, z-1/2, -y-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/4, y-1/2, -x-1/4'
 'z, -y-3/4, -x+1/4'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x-1/4, y+1/4, -z-1/2'
 'x+1/4, -y, z-3/4'
 '-x, y-1/4, z-1/4'
 '-z+1/2, -x+1/2, -y'
 '-z, x-1/4, y-1/4'
 'z-1/4, x+1/4, -y-1/2'
 'z+1/4, -x, y-3/4'
 '-y+1/2, -z+1/2, -x'
 'y+1/4, -z, x-3/4'
 '-y, z-1/4, x-1/4'
 'y-1/4, z+1/4, -x-1/2'
 '-y-1/4, -x+1/4, z-1/2'
 'y+1/2, x+1/2, z'
 '-y+1/4, x, -z-3/4'
 'y, -x-1/4, -z-1/4'
 '-x-1/4, -z+1/4, y-1/2'
 'x, -z-1/4, -y-1/4'
 'x+1/2, z+1/2, y'
 '-x+1/4, z, -y-3/4'
 '-z-1/4, -y+1/4, x-1/2'
 '-z+1/4, y, -x-3/4'
 'z, -y-1/4, -x-1/4'
 'z+1/2, y+1/2, x'

_cell_length_a                     10.5720(12)
_cell_length_b                     10.5720(12)
_cell_length_c                     10.5720(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1181.6(4)
_cell_formula_units_Z              3.99936
_cell_measurement_reflns_used      2815
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        58.5
_cell_measurement_theta_min        6.7
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      7.703
_exptl_absorpt_correction_T_max    0.4128
_exptl_absorpt_correction_T_min    0.2807
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      3.658
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         "red octahedra"
_exptl_crystal_F_000               1184
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.4
_exptl_crystal_size_min            0.3
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0571
_diffrn_reflns_av_unetI/netI       0.0158
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              2282
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.365
_diffrn_reflns_theta_min           3.338
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker P4'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  73
_reflns_number_total               87
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.511
_refine_diff_density_min           -1.726
_refine_diff_density_rms           0.297
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.660
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       7
_refine_ls_number_reflns           87
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0454
_refine_ls_R_factor_gt             0.0380
_refine_ls_restrained_S_all        1.660
_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)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0777
_refine_ls_wR_factor_ref           0.0798
_refine_special_details            ?
_olex2_refinement_description
;
1. Shared sites
{Sn01, Mg01}
2. Uiso/Uaniso restraints and constraints
Uanis(Sn01) = Uanis(Mg01)
3. Others
 Fixed Sof: Sn01(0.0625) Mg01(0.02083)
;
_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
 Sn01 Sn 0.500000 0.750000 0.250000 0.0102(5) Uani 0.75 12 d S T P A 3
 S002 S 0.49293(14) 0.75707(14) 0.49293(14) 0.0112(6) Uani 1 6 d S T P . .
 Li03 Li 0.625000 0.625000 0.625000 0.025(11) Uani 1 24 d S T P A 2
 Mg01 Mg 0.500000 0.750000 0.250000 0.0102(5) Uani 0.25 12 d S T P A 4


_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
 Sn01 S002 2.5704(15) 121_665 ?
 Sn01 S002 2.5704(15) . ?
 Sn01 S002 2.5704(15) 147_575 ?
 Sn01 S002 2.5704(15) 172_655 ?
 Sn01 S002 2.5704(15) 52_465 ?
 Sn01 S002 2.5704(15) 75_545 ?
 S002 Li03 2.418(3) . ?
 S002 Mg01 2.5704(15) . ?

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
 S002 Sn01 S002 86.62(7) 121_665 172_655 ?
 S002 Sn01 S002 93.38(7) 52_465 147_575 ?
 S002 Sn01 S002 86.62(7) 75_545 . ?
 S002 Sn01 S002 93.38(7) 121_665 52_465 ?
 S002 Sn01 S002 93.38(7) 172_655 . ?
 S002 Sn01 S002 180.0 172_655 52_465 ?
 S002 Sn01 S002 86.62(7) 172_655 147_575 ?
 S002 Sn01 S002 93.38(7) 121_665 75_545 ?
 S002 Sn01 S002 180.0 75_545 147_575 ?
 S002 Sn01 S002 93.38(7) 172_655 75_545 ?
 S002 Sn01 S002 86.62(7) 52_465 . ?
 S002 Sn01 S002 86.62(7) 52_465 75_545 ?
 S002 Sn01 S002 93.38(7) 147_575 . ?
 S002 Sn01 S002 86.62(7) 121_665 147_575 ?
 S002 Sn01 S002 180.0 121_665 . ?
 Sn01 S002 Sn01 93.28(7) 52_465 . ?
 Sn01 S002 Sn01 93.28(7) 75_545 . ?
 S002 Li03 S002 109.5 . 50_564 ?
 S002 Li03 S002 109.5 76_456 50_564 ?
 S002 Li03 S002 109.471(1) 27_645 50_564 ?
 S002 Li03 S002 109.5 . 27_645 ?
 S002 Li03 S002 109.5 27_645 76_456 ?
 S002 Li03 S002 109.5 . 76_456 ?
 S002 Mg01 S002 86.62(7) 121_665 172_655 ?
 S002 Mg01 S002 93.38(7) 52_465 147_575 ?
 S002 Mg01 S002 86.62(7) 52_465 . ?
 S002 Mg01 S002 93.38(7) 121_665 52_465 ?
 S002 Mg01 S002 180.0 121_665 . ?
 S002 Mg01 S002 180.0 172_655 52_465 ?
 S002 Mg01 S002 93.38(7) 147_575 . ?
 S002 Mg01 S002 93.38(7) 121_665 75_545 ?
 S002 Mg01 S002 180.0 75_545 147_575 ?
 S002 Mg01 S002 93.38(7) 172_655 75_545 ?
 S002 Mg01 S002 93.38(7) 172_655 . ?
 S002 Mg01 S002 86.62(7) 52_465 75_545 ?
 S002 Mg01 S002 86.62(7) 75_545 . ?
 S002 Mg01 S002 86.62(7) 121_665 147_575 ?
 S002 Mg01 S002 86.62(7) 172_655 147_575 ?

_olex2_submission_special_instructions  'No special instructions were received'
