data_[Tl6P2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.4948]
_cell_length_b [9.3542]
_cell_length_c [6.3435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3PSe4]
_chemical_formula_sum '[Tl6 P2 Se8]'
_cell_volume [563.4012]
_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  0.1951  0.6790  0.0739  1.0
  Tl  Tl1  2  0.0000  0.8938  0.5724  1.0
  P  P2  2  0.0000  0.2154  0.9672  1.0
  Se  Se3  4  0.1975  0.3232  0.0749  1.0
  Se  Se4  2  0.0000  0.2258  0.6113  1.0
  Se  Se5  2  0.0000  0.9871  0.0668  1.0
]