data_LaScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   153.91
_cell_angle_beta   150.49
_cell_angle_gamma   39.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB2
_chemical_formula_sum   'La1 Sc1 B2'
_cell_volume   74.3
_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  0.58  0.0  0.54  1.0
  Sc  Sc3  1  0.0  0.0  0.68  1.0
  B  B0  1  0.58  0.0  0.47  1.0
  B  B1  1  0.0  0.0  0.07  1.0

data_LaScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.57
_cell_length_c   7.0
_cell_angle_alpha   104.75
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB2
_chemical_formula_sum   'La1 Sc1 B2'
_cell_volume   74.3
_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  0.04  0.46  0.04  1.0
  Sc  Sc1  1  0.32  0.32  0.32  1.0
  B  B2  1  0.11  0.53  0.11  1.0
  B  B3  1  0.93  0.93  0.93  1.0

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