data_[Tl16Cu8P8S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.9248]
_cell_length_b [12.2224]
_cell_length_c [24.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Tl2CuPS4]
_chemical_formula_sum '[Tl16 Cu8 P8 S32]'
_cell_volume [1758.0135]
_cell_formula_units_Z [8]
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  16  0.0000  0.0000  0.1914  1.0
  Cu  Cu1  8  0.0000  0.0000  0.0000  1.0
  P  P2  8  0.0000  0.0000  0.5000  1.0
  S  S3  32  0.0396  0.1540  0.7025  1.0
]