data_[Tl6P2Se6]
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 [P2_1/m]
_cell_length_a [6.7215]
_cell_length_b [10.0666]
_cell_length_c [7.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3PSe3]
_chemical_formula_sum '[Tl6 P2 Se6]'
_cell_volume [448.5502]
_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  0.3554  0.5658  0.7244  1.0
  Tl  Tl1  2  0.0361  0.7500  0.1122  1.0
  P  P2  2  0.1085  0.2500  0.4667  1.0
  Se  Se3  4  0.1666  0.0684  0.2981  1.0
  Se  Se4  2  0.3803  0.2500  0.7759  1.0
]