data_BaLa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   132.14
_cell_angle_beta   132.14
_cell_angle_gamma   70.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLa2B
_chemical_formula_sum   'Ba1 La2 B1'
_cell_volume   111.46
_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
  Ba  Ba1  1  0.0  0.0  0.84  1.0
  La  La2  1  0.0  0.4  0.42  1.0
  La  La3  1  0.4  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaLa2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   125.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLa2B
_chemical_formula_sum   'Ba2 La4 B2'
_cell_volume   222.93
_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
  Ba  Ba0  2  0.16  0.0  0.16  1.0
  La  La1  4  0.28  0.3  0.98  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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