data_[Na4Fe4Ni4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5401]
_cell_length_b [13.5935]
_cell_length_c [9.5948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaFeNiSe3]
_chemical_formula_sum '[Na4 Fe4 Ni4 Se12]'
_cell_volume [461.7231]
_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
[
  Na  Na0  4  0.0000  0.2414  0.2500  1
  Fe  Fe1  4  0.0000  0.0000  0.0000  1
  Ni  Ni2  4  0.0000  0.4599  0.7500  1
  Se  Se3  8  0.0000  0.3749  0.5401  1
  Se  Se4  4  0.0000  0.0695  0.7500  1
]