data_Fe2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.12
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   102.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiSe
_chemical_formula_sum   'Fe2 Ni1 Se1'
_cell_volume   54.57
_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  1  0.24  0.0  0.02  1.0
  Fe  Fe1  1  0.77  0.56  0.42  1.0
  Ni  Ni2  1  0.21  0.0  0.62  1.0
  Se  Se3  1  0.49  0.56  0.45  1.0

data_Fe2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.12
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   102.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiSe
_chemical_formula_sum   'Fe2 Ni1 Se1'
_cell_volume   54.57
_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  1  0.24  0.0  0.02  1.0
  Fe  Fe1  1  0.77  0.56  0.42  1.0
  Ni  Ni2  1  0.21  0.0  0.62  1.0
  Se  Se3  1  0.49  0.56  0.45  1.0

Fe Fe Ni Se
Fe Fe Ni Se 0 1 - - o 0 1 o - o 0 1 o o o 0 2 o o - 0 0 + o o 0 0 o + o 0 3 o - o 0 3 o o o 1 3 o o o 1 2 + + o 1 2 + o o 2 3 o - o 2 3 o o o 