data_LaFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   129.15
_cell_angle_beta   129.15
_cell_angle_gamma   74.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Bi
_chemical_formula_sum   'La1 Fe2 Bi1'
_cell_volume   88.63
_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
  La  La3  1  0.0  0.0  0.23  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.29  0.0  0.12  1.0
  Bi  Bi0  1  0.0  0.29  0.12  1.0

data_LaFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.33
_cell_angle_alpha   115.43
_cell_angle_beta   115.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Bi
_chemical_formula_sum   'La1 Fe2 Bi1'
_cell_volume   88.63
_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
  La  La0  1  0.23  0.23  0.23  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.12  0.83  0.83  1.0
  Bi  Bi3  1  0.83  0.12  0.83  1.0

La Fe Fe Bi