data_LaTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   125.83
_cell_angle_beta   125.83
_cell_angle_gamma   80.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Bi
_chemical_formula_sum   'La1 Ti2 Bi1'
_cell_volume   88.87
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.36  0.99  1.0
  Ti  Ti3  1  0.36  0.0  0.99  1.0
  Bi  Bi0  1  0.0  0.0  0.97  1.0

data_LaTi2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   130.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTi2Bi
_chemical_formula_sum   'La2 Ti4 Bi2'
_cell_volume   177.75
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.2  0.18  0.38  1.0
  Bi  Bi2  2  0.03  0.0  0.03  1.0

La Ti Ti Bi
La Ti Ti Bi 0 3 o o - 0 1 o o - 0 2 o o - 1 3 o o o 2 3 o o o 