data_[K16Nb8Cu8Se32]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7331]
_cell_length_b [13.8750]
_cell_length_c [24.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2NbCuSe4]
_chemical_formula_sum '[K16 Nb8 Cu8 Se32]'
_cell_volume [1952.3853]
_cell_formula_units_Z [8]
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  16  0.0000  0.0000  0.1804  1.0
  Nb  Nb1  8  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  8  0.0000  0.0000  0.0000  1.0
  Se  Se3  32  0.0025  0.1482  0.6934  1.0
]