data_[Tl2Cu4P2S8]
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 [I222]
_cell_length_a [6.0004]
_cell_length_b [7.5704]
_cell_length_c [8.3218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [TlCu2PS4]
_chemical_formula_sum '[Tl2 Cu4 P2 S8]'
_cell_volume [378.0171]
_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
  Cu  Cu1  4  0.0000  0.5000  0.1589  1.0
  P  P2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.1980  0.1615  0.3548  1.0
]