data_Fe3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.28
_cell_angle_alpha   114.02
_cell_angle_beta   114.02
_cell_angle_gamma   40.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi
_chemical_formula_sum   'Fe3 Bi1'
_cell_volume   60.93
_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  0.0  0.0  1.0
  Fe  Fe2  1  0.37  0.0  0.88  1.0
  Fe  Fe3  1  0.02  0.0  0.97  1.0
  Bi  Bi0  1  0.7  0.0  0.93  1.0

data_Fe3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.28
_cell_length_c   4.93
_cell_angle_alpha   114.02
_cell_angle_beta   110.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi
_chemical_formula_sum   'Fe3 Bi1'
_cell_volume   60.93
_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  0.88  0.37  1.0
  Fe  Fe2  1  0.0  0.97  0.02  1.0
  Bi  Bi3  1  0.0  0.93  0.7  1.0

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