data_[Tl2Cr10S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [18.0386]
_cell_length_b [3.4888]
_cell_length_c [8.7158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr5S8]
_chemical_formula_sum '[Tl2 Cr10 S16]'
_cell_volume [528.2057]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  4  0.1581  0.0000  0.4714  1.0
  Cr  Cr2  4  0.2041  0.0000  0.8340  1.0
  Cr  Cr3  2  0.0000  0.5000  0.5000  1.0
  S  S4  4  0.0774  0.0000  0.6470  1.0
  S  S5  4  0.0838  0.5000  0.3265  1.0
  S  S6  4  0.1717  0.5000  0.9858  1.0
  S  S7  4  0.2379  0.5000  0.6553  1.0
]