data_[K2Ta2Pb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2255]
_cell_length_b [7.3814]
_cell_length_c [9.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTaPbSe4]
_chemical_formula_sum '[K2 Ta2 Pb2 Se8]'
_cell_volume [462.1693]
_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
[
  K  K0  2  0.2574  0.2500  0.0650  1
  Ta  Ta1  2  0.2166  0.7500  0.3148  1
  Pb  Pb2  2  0.2443  0.2500  0.5607  1
  Se  Se3  4  0.0016  0.5057  0.7282  1
  Se  Se4  2  0.4171  0.7500  0.5778  1
  Se  Se5  2  0.4181  0.7500  0.1430  1
]