data_LaScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   3.16
_cell_angle_alpha   92.14
_cell_angle_beta   92.14
_cell_angle_gamma   30.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB2
_chemical_formula_sum   'La1 Sc1 B2'
_cell_volume   73.53
_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  La2  1  0.39  0.0  0.1  1.0
  Sc  Sc3  1  0.48  0.0  0.85  1.0
  B  B0  1  0.34  0.0  0.76  1.0
  B  B1  1  0.02  0.0  0.2  1.0

data_LaScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.57
_cell_length_c   6.75
_cell_angle_alpha   105.34
_cell_angle_beta   92.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB2
_chemical_formula_sum   'La1 Sc1 B2'
_cell_volume   73.53
_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  La0  1  0.9  0.0  0.61  1.0
  Sc  Sc1  1  0.15  0.0  0.52  1.0
  B  B2  1  0.24  0.0  0.66  1.0
  B  B3  1  0.8  0.0  0.98  1.0

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