data_TiFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.72
_cell_angle_alpha   104.24
_cell_angle_beta   104.24
_cell_angle_gamma   41.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Bi
_chemical_formula_sum   'Ti1 Fe2 Bi1'
_cell_volume   67.35
_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
  Ti  Ti3  1  0.8  0.0  0.98  1.0
  Fe  Fe1  1  0.05  0.0  0.2  1.0
  Fe  Fe2  1  0.29  0.0  0.13  1.0
  Bi  Bi0  1  0.34  0.0  0.51  1.0

data_TiFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.72
_cell_length_c   4.75
_cell_angle_alpha   104.24
_cell_angle_beta   110.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Bi
_chemical_formula_sum   'Ti1 Fe2 Bi1'
_cell_volume   67.35
_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
  Ti  Ti0  1  0.0  0.98  0.8  1.0
  Fe  Fe1  1  0.0  0.13  0.29  1.0
  Fe  Fe2  1  0.0  0.2  0.05  1.0
  Bi  Bi3  1  0.0  0.51  0.34  1.0

Ti Fe Fe Bi