data_Ta2TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   142.61
_cell_angle_beta   130.16
_cell_angle_gamma   63.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiBi
_chemical_formula_sum   'Ta2 Ti1 Bi1'
_cell_volume   77.35
_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
  Ta  Ta1  1  0.77  0.0  0.23  1.0
  Ta  Ta2  1  0.0  0.33  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.69  1.0

data_Ta2TiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.66
_cell_length_c   5.53
_cell_angle_alpha   114.92
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiBi
_chemical_formula_sum   'Ta2 Ti1 Bi1'
_cell_volume   77.35
_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
  Ta  Ta0  1  0.0  0.23  0.46  1.0
  Ta  Ta1  1  0.67  0.13  0.13  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.69  0.69  1.0

Ta Ta Ti Bi
Ta Ta Ti Bi 0 1 + o o 0 3 + o o 1 2 o o o 2 3 o o - 