data_[K4Ta2Pb4Se12]
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 [C2/m]
_cell_length_a [7.3004]
_cell_length_b [12.3606]
_cell_length_c [8.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ta(PbSe3)2]
_chemical_formula_sum '[K4 Ta2 Pb4 Se12]'
_cell_volume [699.4724]
_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  4  0.0000  0.1765  0.0000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  4  0.0000  0.3302  0.5000  1.0
  Se  Se3  8  0.2196  0.1467  0.7003  1.0
  Se  Se4  4  0.2191  0.0000  0.3053  1.0
]