data_[Tl2Cu2P2S8]
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 [P2_1/m]
_cell_length_a [6.0224]
_cell_length_b [6.4897]
_cell_length_c [8.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuPS4]
_chemical_formula_sum '[Tl2 Cu2 P2 S8]'
_cell_volume [333.8332]
_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  0.2277  0.2500  0.0510  1
  Cu  Cu1  2  0.1375  0.2500  0.5108  1
  P  P2  2  0.2237  0.7500  0.3093  1
  S  S3  4  0.0135  0.0127  0.6856  1
  S  S4  2  0.3147  0.7500  0.1040  1
  S  S5  2  0.4833  0.7500  0.5065  1
]