data_LiTa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Bi
_chemical_formula_sum   'Li1 Ta2 Bi1'
_cell_volume   78.52
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.41  0.32  0.5  1.0
  Ta  Ta3  1  0.41  0.68  0.5  1.0
  Bi  Bi0  1  0.83  0.0  0.0  1.0

data_LiTa2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.43
_cell_length_b   3.0
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   117.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiTa2Bi
_chemical_formula_sum   'Li1 Ta2 Bi1'
_cell_volume   78.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.41  0.5  0.32  1.0
  Ta  Ta2  1  0.41  0.5  0.68  1.0
  Bi  Bi3  1  0.83  0.0  0.0  1.0

Li Ta Ta Bi