data_[K16Ni8B8Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.3524]
_cell_length_b [12.5606]
_cell_length_c [21.1373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2NiBSe4]
_chemical_formula_sum '[K16 Ni8 B8 Se32]'
_cell_volume [1686.5531]
_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  0.1829  1.0
  Ni  Ni1  8  0.0000  0.0000  0.0000  1.0
  B  B2  8  0.0000  0.0000  0.5000  1.0
  Se  Se3  32  0.0274  0.1708  0.6953  1.0
]