data_TiCuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   147.41
_cell_angle_beta   140.78
_cell_angle_gamma   51.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuBi
_chemical_formula_sum   'Ti1 Cu1 Bi1'
_cell_volume   57.91
_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  Ti2  1  0.0  0.0  0.11  1.0
  Cu  Cu1  1  0.0  0.0  0.83  1.0
  Bi  Bi0  1  0.0  0.0  0.05  1.0

data_TiCuBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.73
_cell_length_c   5.55
_cell_angle_alpha   109.61
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuBi
_chemical_formula_sum   'Ti1 Cu1 Bi1'
_cell_volume   57.91
_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  0.11  0.11  1.0
  Cu  Cu1  1  0.0  0.83  0.83  1.0
  Bi  Bi2  1  0.0  0.05  0.05  1.0

Ti Cu Bi