data_FeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2
_chemical_formula_sum   'Fe8 Ni16'
_cell_volume   280.28
_cell_formula_units_Z   8
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  0.33  1.0
  Fe  Fe1  1  0.0  0.0  0.7  1.0
  Fe  Fe2  1  0.0  0.0  0.84  1.0
  Fe  Fe3  1  0.0  0.0  0.19  1.0
  Fe  Fe4  1  0.32  0.34  0.68  1.0
  Fe  Fe5  1  0.0  0.68  0.35  1.0
  Fe  Fe6  1  0.0  0.68  0.17  1.0
  Fe  Fe7  1  0.32  0.34  0.86  1.0
  Ni  Ni8  1  0.32  0.34  0.9  1.0
  Ni  Ni9  1  0.0  0.68  0.13  1.0
  Ni  Ni10  1  0.0  0.68  0.41  1.0
  Ni  Ni11  1  0.32  0.34  0.61  1.0
  Ni  Ni12  1  0.84  0.01  0.0  1.0
  Ni  Ni13  1  0.16  0.01  0.0  1.0
  Ni  Ni14  1  0.32  0.0  0.0  1.0
  Ni  Ni15  1  0.84  0.01  0.51  1.0
  Ni  Ni16  1  0.16  0.01  0.51  1.0
  Ni  Ni17  1  0.32  0.0  0.51  1.0
  Ni  Ni18  1  0.13  0.65  0.76  1.0
  Ni  Ni19  1  0.51  0.65  0.76  1.0
  Ni  Ni20  1  0.32  0.71  0.76  1.0
  Ni  Ni21  1  0.19  0.37  0.27  1.0
  Ni  Ni22  1  0.81  0.37  0.27  1.0
  Ni  Ni23  1  0.0  0.31  0.27  1.0

data_FeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2
_chemical_formula_sum   'Fe8 Ni16'
_cell_volume   280.28
_cell_formula_units_Z   8
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  0.68  0.17  1.0
  Fe  Fe1  1  -0.0  0.68  0.35  1.0
  Fe  Fe2  1  0.0  0.0  0.19  1.0
  Fe  Fe3  1  0.0  0.0  0.33  1.0
  Fe  Fe4  1  0.0  0.0  0.7  1.0
  Fe  Fe5  1  0.0  0.0  0.84  1.0
  Fe  Fe6  1  0.32  0.34  0.68  1.0
  Fe  Fe7  1  0.32  0.34  0.86  1.0
  Ni  Ni8  1  -0.0  0.31  0.27  1.0
  Ni  Ni9  1  -0.0  0.68  0.13  1.0
  Ni  Ni10  1  -0.0  0.68  0.41  1.0
  Ni  Ni11  1  0.13  0.65  0.76  1.0
  Ni  Ni12  1  0.16  0.01  -0.0  1.0
  Ni  Ni13  1  0.16  0.01  0.51  1.0
  Ni  Ni14  1  0.19  0.37  0.27  1.0
  Ni  Ni15  1  0.32  0.71  0.76  1.0
  Ni  Ni16  1  0.32  0.0  -0.0  1.0
  Ni  Ni17  1  0.32  0.0  0.51  1.0
  Ni  Ni18  1  0.32  0.34  0.61  1.0
  Ni  Ni19  1  0.32  0.34  0.9  1.0
  Ni  Ni20  1  0.51  0.65  0.76  1.0
  Ni  Ni21  1  0.81  0.37  0.27  1.0
  Ni  Ni22  1  0.84  0.01  -0.0  1.0
  Ni  Ni23  1  0.84  0.01  0.51  1.0

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