data_Ti2CuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   133.3
_cell_angle_beta   133.3
_cell_angle_gamma   68.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuBi
_chemical_formula_sum   'Ti2 Cu1 Bi1'
_cell_volume   70.46
_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  0.04  0.13  1.0
  Ti  Ti3  1  0.04  0.0  0.13  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.25  1.0

data_Ti2CuBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   124.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CuBi
_chemical_formula_sum   'Ti4 Cu2 Bi2'
_cell_volume   140.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.39  0.48  0.91  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.25  0.5  0.75  1.0

Ti Ti Cu Bi