data_La2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.75
_cell_angle_alpha   91.8
_cell_angle_beta   91.8
_cell_angle_gamma   89.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2SiB
_chemical_formula_sum   'La2 Si1 B1'
_cell_volume   88.99
_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  0.27  0.0  0.01  1.0
  La  La2  1  0.23  0.0  0.74  1.0
  Si  Si3  1  0.83  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2SiB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2SiB
_chemical_formula_sum   'La2 Si1 B1'
_cell_volume   89.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.23  0.0  0.74  1.0
  La  La1  1  0.27  0.0  0.01  1.0
  Si  Si2  1  0.83  0.0  0.87  1.0
  B  B3  1  0.0  0.0  0.0  1.0

La La Si B