data_[Tl2P1S5]
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 [P1]
_cell_length_a [6.6814]
_cell_length_b [6.7226]
_cell_length_c [6.9318]
_cell_angle_alpha [61.0157]
_cell_angle_beta [69.1736]
_cell_angle_gamma [88.5607]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2PS5]
_chemical_formula_sum '[Tl2 P1 S5]'
_cell_volume [250.4038]
_cell_formula_units_Z [1]
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  1  0.1736  0.6523  0.6106  1.0
  Tl  Tl1  1  0.8315  0.2448  0.4446  1.0
  P  P2  1  0.8692  0.9366  0.0769  1.0
  S  S3  1  0.2260  0.9990  0.9371  1.0
  S  S4  1  0.3254  0.1859  0.5822  1.0
  S  S5  1  0.7769  0.7581  0.9499  1.0
  S  S6  1  0.7772  0.2478  0.9649  1.0
  S  S7  1  0.7973  0.7527  0.4337  1.0
]