data_LaFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.34
_cell_angle_alpha   109.01
_cell_angle_beta   109.01
_cell_angle_gamma   58.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Bi
_chemical_formula_sum   'La1 Fe2 Bi1'
_cell_volume   86.53
_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  0.48  0.0  0.62  1.0
  Fe  Fe1  1  0.98  0.0  0.5  1.0
  Fe  Fe2  1  0.8  0.0  0.65  1.0
  Bi  Bi0  1  0.05  0.0  0.04  1.0

data_LaFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.15
_cell_length_c   6.34
_cell_angle_alpha   109.01
_cell_angle_beta   90.0
_cell_angle_gamma   119.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Bi
_chemical_formula_sum   'La1 Fe2 Bi1'
_cell_volume   86.53
_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  0.0  0.52  0.38  1.0
  Fe  Fe1  1  0.0  0.02  0.5  1.0
  Fe  Fe2  1  0.0  0.2  0.35  1.0
  Bi  Bi3  1  0.0  0.95  0.96  1.0

La Fe Fe Bi