data_[Tl6P2S8]
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 [Pmn2_1]
_cell_length_a [9.2031]
_cell_length_b [9.0373]
_cell_length_c [6.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3PS4]
_chemical_formula_sum '[Tl6 P2 S8]'
_cell_volume [509.7320]
_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  4  0.1993  0.1782  0.0702  1.0
  Tl  Tl1  2  0.0000  0.3959  0.5705  1.0
  P  P2  2  0.0000  0.7147  0.9701  1.0
  S  S3  4  0.1878  0.8185  0.0711  1.0
  S  S4  2  0.0000  0.4966  0.0629  1.0
  S  S5  2  0.0000  0.7236  0.6291  1.0
]