data_LiTiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   6.89
_cell_length_c   3.22
_cell_angle_alpha   79.59
_cell_angle_beta   73.75
_cell_angle_gamma   26.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiBi
_chemical_formula_sum   'Li1 Ti1 Bi1'
_cell_volume   66.46
_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
  Li  Li1  1  0.0  0.52  0.79  1.0
  Ti  Ti2  1  0.0  0.52  0.44  1.0
  Bi  Bi0  1  0.0  0.52  0.12  1.0

data_LiTiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   13.18
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   128.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTiBi
_chemical_formula_sum   'Li2 Ti2 Bi2'
_cell_volume   132.91
_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
  Li  Li0  2  0.0  0.0  0.79  1.0
  Ti  Ti1  2  0.0  0.0  0.45  1.0
  Bi  Bi2  2  0.0  0.0  0.12  1.0

Li Ti Bi