data_[K4Tl4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [C2/m]
_cell_length_a [11.9709]
_cell_length_b [8.1321]
_cell_length_c [8.4444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTlPSe3]
_chemical_formula_sum '[K4 Tl4 P4 Se12]'
_cell_volume [798.4279]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.1457  0.5000  0.9040  1.0
  Tl  Tl1  4  0.0000  0.2620  0.5000  1.0
  P  P2  4  0.0365  0.0000  0.1402  1.0
  Se  Se3  8  0.1397  0.2240  0.2052  1.0
  Se  Se4  4  0.1185  0.0000  0.7547  1.0
]