data_[K6Nb2Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nb  1.6000  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 [7.4512]
_cell_length_b [12.8829]
_cell_length_c [7.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Nb(PbSe3)2]
_chemical_formula_sum '[K6 Nb2 Pb4 Se12]'
_cell_volume [719.3368]
_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  0.1745  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Nb  Nb2  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  4  0.0000  0.3346  0.0000  1.0
  Se  Se4  8  0.2139  0.1466  0.2017  1.0
  Se  Se5  4  0.2224  0.0000  0.7971  1.0
]