data_[K8Ni4Se12]
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 [C2/m]
_cell_length_a [12.1264]
_cell_length_b [6.6036]
_cell_length_c [8.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2NiSe3]
_chemical_formula_sum '[K8 Ni4 Se12]'
_cell_volume [660.6013]
_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  0.0971  0.0000  0.8748  1
  K  K1  4  0.1987  0.5000  0.3459  1
  Ni  Ni2  4  0.0890  0.5000  0.6721  1
  Se  Se3  4  0.0000  0.2374  0.5000  1
  Se  Se4  4  0.0823  0.5000  0.9386  1
  Se  Se5  4  0.2113  0.0000  0.2631  1
]