data_LaTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   133.44
_cell_angle_beta   133.44
_cell_angle_gamma   67.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Bi
_chemical_formula_sum   'La1 Ti2 Bi1'
_cell_volume   95.77
_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  0.72  1.0
  Ti  Ti2  1  0.0  0.25  0.36  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.25  0.0  0.36  1.0

data_LaTi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.7
_cell_angle_alpha   113.28
_cell_angle_beta   113.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Bi
_chemical_formula_sum   'La1 Ti2 Bi1'
_cell_volume   95.77
_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  La0  1  0.28  0.0  0.28  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.89  0.25  0.89  1.0
  Bi  Bi3  1  0.64  0.0  0.89  1.0

La Ti Ti Bi