data_Na2LaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   6.88
_cell_length_c   4.04
_cell_angle_alpha   74.75
_cell_angle_beta   71.43
_cell_angle_gamma   33.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaB
_chemical_formula_sum   'Na2 La1 B1'
_cell_volume   102.74
_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
  Na  Na2  1  0.0  0.5  0.16  1.0
  Na  Na3  1  0.7  0.5  0.16  1.0
  La  La1  1  0.7  0.0  0.33  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Na2LaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   6.88
_cell_angle_alpha   105.25
_cell_angle_beta   105.25
_cell_angle_gamma   95.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaB
_chemical_formula_sum   'Na2 La1 B1'
_cell_volume   102.74
_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
  Na  Na0  1  0.34  0.5  0.5  1.0
  Na  Na1  1  0.63  0.5  0.79  1.0
  La  La2  1  0.97  1.0  0.29  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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