data_[K4Ce4Ni4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7129]
_cell_length_b [4.3298]
_cell_length_c [12.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCeNiSe3]
_chemical_formula_sum '[K4 Ce4 Ni4 Se12]'
_cell_volume [634.1746]
_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  0.1718  0.7500  0.5049  1
  Ce  Ce1  4  0.0146  0.7500  0.1714  1
  Ni  Ni2  4  0.2491  0.7500  0.7922  1
  Se  Se3  4  0.0523  0.2500  0.3346  1
  Se  Se4  4  0.1202  0.7500  0.9440  1
  Se  Se5  4  0.2239  0.2500  0.7155  1
]