data_Fe3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.12
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi
_chemical_formula_sum   'Fe3 Bi1'
_cell_volume   61.58
_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  Fe1  1  0.0  0.06  0.85  1.0
  Fe  Fe2  1  0.0  0.0  0.63  1.0
  Fe  Fe3  1  0.77  0.0  0.79  1.0
  Bi  Bi0  1  0.77  0.06  0.98  1.0

data_Fe3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.12
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi
_chemical_formula_sum   'Fe3 Bi1'
_cell_volume   61.58
_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  0.63  1.0
  Fe  Fe1  1  0.0  0.06  0.85  1.0
  Fe  Fe2  1  0.77  0.0  0.79  1.0
  Bi  Bi3  1  0.77  0.06  0.98  1.0

Fe Fe Fe Bi
Fe Fe Fe Bi 0 2 - o o 0 3 - o o 0 1 o o o 1 2 - o o 2 3 o o o 