data_La2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BiB
_chemical_formula_sum   'La2 Bi1 B1'
_cell_volume   127.08
_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  La2  1  0.0  0.0  0.9  1.0
  La  La3  1  0.22  0.22  0.4  1.0
  Bi  Bi1  1  0.22  0.22  0.57  1.0
  B  B0  1  0.0  0.0  0.18  1.0

data_La2BiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2BiB
_chemical_formula_sum   'La4 Bi2 B2'
_cell_volume   254.17
_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  0.9  1.0
  La  La1  2  0.22  0.0  0.4  1.0
  Bi  Bi2  2  0.22  0.0  0.57  1.0
  B  B3  2  0.0  0.0  0.18  1.0

La La Bi B
La La Bi B 0 3 o o + 1 2 o o o 1 3 o o o 