data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi3
_chemical_formula_sum   'Fe6 Ni18'
_cell_volume   265.96
_cell_formula_units_Z   6
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  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.07  1.0
  Fe  Fe2  1  0.0  0.89  0.09  1.0
  Fe  Fe3  1  0.0  0.89  0.05  1.0
  Fe  Fe4  1  0.5  0.44  0.22  1.0
  Fe  Fe5  1  0.5  0.44  0.18  1.0
  Ni  Ni6  1  0.24  0.17  0.2  1.0
  Ni  Ni7  1  0.0  0.32  0.2  1.0
  Ni  Ni8  1  0.76  0.17  0.2  1.0
  Ni  Ni9  1  0.26  0.16  0.07  1.0
  Ni  Ni10  1  0.5  0.01  0.07  1.0
  Ni  Ni11  1  0.74  0.16  0.07  1.0
  Ni  Ni12  1  0.75  0.61  0.25  1.0
  Ni  Ni13  1  0.0  0.44  0.25  1.0
  Ni  Ni14  1  0.25  0.61  0.25  1.0
  Ni  Ni15  1  0.75  0.61  0.15  1.0
  Ni  Ni16  1  0.0  0.44  0.15  1.0
  Ni  Ni17  1  0.25  0.61  0.15  1.0
  Ni  Ni18  1  0.76  0.72  0.02  1.0
  Ni  Ni19  1  0.5  0.89  0.02  1.0
  Ni  Ni20  1  0.25  0.72  0.02  1.0
  Ni  Ni21  1  0.76  0.72  0.11  1.0
  Ni  Ni22  1  0.5  0.89  0.11  1.0
  Ni  Ni23  1  0.25  0.72  0.11  1.0

data_FeNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi3
_chemical_formula_sum   'Fe6 Ni18'
_cell_volume   265.96
_cell_formula_units_Z   6
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  0.89  0.05  1.0
  Fe  Fe1  1  -0.0  0.89  0.09  1.0
  Fe  Fe2  1  0.0  0.0  0.07  1.0
  Fe  Fe3  1  0.0  0.0  0.2  1.0
  Fe  Fe4  1  0.5  0.44  0.18  1.0
  Fe  Fe5  1  0.5  0.44  0.22  1.0
  Ni  Ni6  1  -0.0  0.44  0.15  1.0
  Ni  Ni7  1  -0.0  0.44  0.25  1.0
  Ni  Ni8  1  -0.0  0.32  0.2  1.0
  Ni  Ni9  1  0.24  0.17  0.2  1.0
  Ni  Ni10  1  0.25  0.72  0.02  1.0
  Ni  Ni11  1  0.25  0.72  0.11  1.0
  Ni  Ni12  1  0.25  0.61  0.15  1.0
  Ni  Ni13  1  0.25  0.61  0.25  1.0
  Ni  Ni14  1  0.26  0.16  0.07  1.0
  Ni  Ni15  1  0.5  0.01  0.07  1.0
  Ni  Ni16  1  0.5  0.89  0.02  1.0
  Ni  Ni17  1  0.5  0.89  0.11  1.0
  Ni  Ni18  1  0.74  0.16  0.07  1.0
  Ni  Ni19  1  0.75  0.61  0.15  1.0
  Ni  Ni20  1  0.75  0.61  0.25  1.0
  Ni  Ni21  1  0.76  0.72  0.02  1.0
  Ni  Ni22  1  0.76  0.72  0.11  1.0
  Ni  Ni23  1  0.76  0.17  0.2  1.0

Fe Fe Fe Fe Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni