data_LiScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   45.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScB2
_chemical_formula_sum   'Li1 Sc1 B2'
_cell_volume   47.59
_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
  Li  Li2  1  0.0  0.0  0.99  1.0
  Sc  Sc3  1  0.56  0.0  0.39  1.0
  B  B0  1  0.0  0.0  0.61  1.0
  B  B1  1  0.56  0.0  0.99  1.0

data_LiScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.58
_cell_length_c   4.61
_cell_angle_alpha   112.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScB2
_chemical_formula_sum   'Li1 Sc1 B2'
_cell_volume   47.59
_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
  Li  Li0  1  0.0  0.99  0.99  1.0
  Sc  Sc1  1  0.44  0.39  0.39  1.0
  B  B2  1  0.0  0.61  0.61  1.0
  B  B3  1  0.44  0.99  0.99  1.0

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