data_[K4Ni4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3282]
_cell_length_b [10.4851]
_cell_length_c [6.7525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNiSe3]
_chemical_formula_sum '[K4 Ni4 Se12]'
_cell_volume [448.0387]
_cell_formula_units_Z [4]
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  0.1167  0.7500  0.8877  1
  Ni  Ni1  4  0.0000  0.0000  0.5000  1
  Se  Se2  8  0.1729  0.5285  0.1940  1
  Se  Se3  4  0.1401  0.7500  0.3970  1
]