data_[Tl2P2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0765]
_cell_length_b [6.4847]
_cell_length_c [6.4954]
_cell_angle_alpha [114.0919]
_cell_angle_beta [99.8621]
_cell_angle_gamma [93.8934]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlPS2]
_chemical_formula_sum '[Tl2 P2 S4]'
_cell_volume [227.4834]
_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  0.3032  0.1213  0.3010  1.0
  P  P1  2  0.1198  0.4700  0.7948  1.0
  S  S2  2  0.1940  0.7731  0.7720  1.0
  S  S3  2  0.2357  0.5521  0.1678  1.0
]