data_[Ta4Cr2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5741]
_cell_length_b [3.2628]
_cell_length_c [10.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2CrS6]
_chemical_formula_sum '[Ta4 Cr2 S12]'
_cell_volume [401.1493]
_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
[
  Ta  Ta0  4  0.1808  0.5000  0.2946  1.0
  Cr  Cr1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.0210  0.0000  0.2330  1.0
  S  S3  4  0.1708  0.5000  0.5341  1.0
  S  S4  4  0.2019  0.0000  0.1319  1.0
]