data_TaAlBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   7.13
_cell_angle_alpha   101.35
_cell_angle_beta   101.35
_cell_angle_gamma   36.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlBi2
_chemical_formula_sum   'Ta1 Al1 Bi2'
_cell_volume   107.27
_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  Ta3  1  0.19  0.0  0.92  1.0
  Al  Al0  1  0.92  0.0  0.28  1.0
  Bi  Bi1  1  0.09  0.0  0.51  1.0
  Bi  Bi2  1  0.19  0.0  0.75  1.0

data_TaAlBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.11
_cell_length_c   7.13
_cell_angle_alpha   101.35
_cell_angle_beta   90.0
_cell_angle_gamma   108.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlBi2
_chemical_formula_sum   'Ta1 Al1 Bi2'
_cell_volume   107.27
_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  0.81  0.08  1.0
  Al  Al1  1  0.0  0.08  0.72  1.0
  Bi  Bi2  1  0.0  0.81  0.25  1.0
  Bi  Bi3  1  0.0  0.91  0.49  1.0

Ta Al Bi Bi
Ta Al Bi Bi 0 3 o o o 1 2 + o o 2 3 o o o 