data_[Fe2Ni4Se6]
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 [6.8792]
_cell_length_b [3.4880]
_cell_length_c [9.6037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeNi2Se3]
_chemical_formula_sum '[Fe2 Ni4 Se6]'
_cell_volume [222.4228]
_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  0.2204  0.2500  0.7060  1.0
  Ni  Ni1  2  0.0596  0.2500  0.4291  1.0
  Ni  Ni2  2  0.3982  0.7500  0.9112  1.0
  Se  Se3  2  0.0494  0.7500  0.8204  1.0
  Se  Se4  2  0.2836  0.7500  0.5217  1.0
  Se  Se5  2  0.4300  0.7500  0.1656  1.0
]