data_[Ba4Th2Cr2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1297]
_cell_length_b [7.1350]
_cell_length_c [12.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2ThCrS6]
_chemical_formula_sum '[Ba4 Th2 Cr2 S12]'
_cell_volume [512.2636]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  4  0.2389  0.5348  0.7477  1
  Th  Th1  2  0.5000  0.0000  0.0000  1
  Cr  Cr2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1754  0.7376  0.4709  1
  S  S4  4  0.2313  0.2060  0.4715  1
  S  S5  4  0.2875  0.5031  0.2326  1
]