data_[Fe2Ni1Se1]
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/m]
_cell_length_a [2.7636]
_cell_length_b [3.7659]
_cell_length_c [5.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Fe2NiSe]
_chemical_formula_sum '[Fe2 Ni1 Se1]'
_cell_volume [52.2978]
_cell_formula_units_Z [1]
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  0.0452  0.0000  0.2401  1
  Ni  Ni1  1  0.5000  0.5000  0.0000  1
  Se  Se2  1  0.5000  0.5000  0.5000  1
]