data_[Zr4Tl4Cr2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  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 [6.2766]
_cell_length_b [10.8440]
_cell_length_c [8.0851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Tl2CrS6]
_chemical_formula_sum '[Zr4 Tl4 Cr2 S12]'
_cell_volume [528.9919]
_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
[
  Zr  Zr0  4  0.0000  0.3318  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1708  0.0000  1.0
  Cr  Cr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2258  0.1577  0.6876  1.0
  S  S4  4  0.2489  0.0000  0.3140  1.0
]