data_[Fe2Ni2Se8]
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 [P2_1/m]
_cell_length_a [11.6776]
_cell_length_b [3.4548]
_cell_length_c [18.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeNiSe4]
_chemical_formula_sum '[Fe2 Ni2 Se8]'
_cell_volume [732.4798]
_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  0.0937  0.7500  0.5016  1
  Ni  Ni1  2  0.3690  0.2500  0.5000  1
  Se  Se2  2  0.0434  0.2500  0.5869  1
  Se  Se3  2  0.1937  0.2500  0.4335  1
  Se  Se4  2  0.2792  0.7500  0.5680  1
  Se  Se5  2  0.4573  0.7500  0.4295  1
]