data_LiTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.09
_cell_angle_alpha   93.52
_cell_angle_beta   93.52
_cell_angle_gamma   32.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiBi2
_chemical_formula_sum   'Li1 Ti1 Bi2'
_cell_volume   93.44
_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  Li2  1  0.36  0.0  0.23  1.0
  Ti  Ti3  1  0.67  0.0  0.11  1.0
  Bi  Bi0  1  0.85  0.0  0.72  1.0
  Bi  Bi1  1  0.27  0.0  0.66  1.0

data_LiTiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.09
_cell_length_c   5.83
_cell_angle_alpha   93.52
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiBi2
_chemical_formula_sum   'Li1 Ti1 Bi2'
_cell_volume   93.44
_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  Li0  1  0.0  0.23  0.36  1.0
  Ti  Ti1  1  0.0  0.11  0.67  1.0
  Bi  Bi2  1  0.0  0.66  0.27  1.0
  Bi  Bi3  1  0.0  0.72  0.85  1.0

Li Ti Bi Bi