data_Fe3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   9.55
_cell_angle_alpha   162.37
_cell_angle_beta   162.37
_cell_angle_gamma   25.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ni4
_chemical_formula_sum   'Fe3 Ni4'
_cell_volume   79.82
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.0  0.26  1.0
  Ni  Ni3  1  0.0  0.0  0.67  1.0
  Ni  Ni4  1  0.0  0.0  0.98  1.0
  Ni  Ni5  1  0.0  0.0  0.03  1.0
  Ni  Ni6  1  0.0  0.0  0.61  1.0

data_Fe3Ni4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Ni4
_chemical_formula_sum   'Fe6 Ni8'
_cell_volume   159.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.26  0.0  0.26  1.0
  Fe  Fe2  2  0.39  0.0  0.39  1.0
  Ni  Ni3  2  0.03  0.0  0.03  1.0
  Ni  Ni4  2  0.11  0.5  0.61  1.0
  Ni  Ni5  2  0.17  0.5  0.67  1.0
  Ni  Ni6  2  0.48  0.5  0.98  1.0

Fe Fe Fe Ni Ni Ni Ni