data_[Fe4Ni2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [12.1515]
_cell_length_b [3.5778]
_cell_length_c [6.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2NiSe4]
_chemical_formula_sum '[Fe4 Ni2 Se8]'
_cell_volume [234.6360]
_cell_formula_units_Z [2]
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
[
  Fe  Fe0  2  0.2599  0.0000  0.2804  1.0
  Fe  Fe1  2  0.4984  0.5000  0.9998  1.0
  Ni  Ni2  2  0.2395  0.5000  0.7176  1.0
  Se  Se3  2  0.1216  0.0000  0.4494  1.0
  Se  Se4  2  0.1361  0.5000  0.9769  1.0
  Se  Se5  2  0.3667  0.0000  0.0345  1.0
  Se  Se6  2  0.3777  0.5000  0.5413  1.0
]