data_La3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3B
_chemical_formula_sum   'La3 B1'
_cell_volume   128.38
_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  0.78  0.26  0.88  1.0
  La  La2  1  0.78  0.0  0.0  1.0
  La  La3  1  0.78  0.74  0.88  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.57
_cell_length_c   6.73
_cell_angle_alpha   114.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3B
_chemical_formula_sum   'La3 B1'
_cell_volume   128.38
_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  0.0  0.0  0.78  1.0
  La  La1  1  0.88  0.26  0.04  1.0
  La  La2  1  0.88  0.74  0.53  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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