data_Fe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   95.58
_cell_angle_beta   95.58
_cell_angle_gamma   143.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Ni
_chemical_formula_sum   'Fe4 Ni1'
_cell_volume   58.27
_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  0.25  0.8  0.0  1.0
  Fe  Fe1  1  0.64  0.91  0.46  1.0
  Fe  Fe2  1  0.91  0.36  0.46  1.0
  Fe  Fe3  1  0.51  0.25  0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

data_Fe4Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   84.42
_cell_angle_beta   71.83
_cell_angle_gamma   71.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Ni
_chemical_formula_sum   'Fe4 Ni1'
_cell_volume   58.27
_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  0.25  0.26  0.0  1.0
  Fe  Fe1  1  0.36  0.55  0.54  1.0
  Fe  Fe2  1  0.8  0.45  0.0  1.0
  Fe  Fe3  1  0.91  0.74  0.54  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Ni