data_La2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   7.2
_cell_angle_alpha   152.65
_cell_angle_beta   152.65
_cell_angle_gamma   39.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2B
_chemical_formula_sum   'La2 B1'
_cell_volume   78.53
_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  0.34  1.0
  La  La2  1  0.0  0.0  0.23  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2B
_chemical_formula_sum   'La4 B2'
_cell_volume   157.06
_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  0.66  1.0
  La  La1  2  0.0  0.0  0.77  1.0
  B  B2  2  0.0  0.0  0.0  1.0

La La B
La La B 0 1 o o o 1 2 o o o 