data_LiSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.75
_cell_angle_alpha   104.29
_cell_angle_beta   104.29
_cell_angle_gamma   30.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc
_chemical_formula_sum   'Li3 Sc3'
_cell_volume   129.88
_cell_formula_units_Z   3
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  0.82  0.0  0.4  1.0
  Li  Li1  1  0.96  0.0  0.38  1.0
  Li  Li2  1  0.96  0.0  0.74  1.0
  Sc  Sc3  1  1.0  0.0  0.18  1.0
  Sc  Sc4  1  0.6  0.0  0.74  1.0
  Sc  Sc5  1  0.03  0.0  0.05  1.0

data_LiSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   6.28
_cell_length_c   6.75
_cell_angle_alpha   104.29
_cell_angle_beta   90.0
_cell_angle_gamma   105.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc
_chemical_formula_sum   'Li3 Sc3'
_cell_volume   129.88
_cell_formula_units_Z   3
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  0.04  0.62  1.0
  Li  Li1  1  0.0  0.04  0.26  1.0
  Li  Li2  1  0.0  0.18  0.6  1.0
  Sc  Sc3  1  0.0  0.0  0.82  1.0
  Sc  Sc4  1  0.0  0.4  0.26  1.0
  Sc  Sc5  1  0.0  0.97  0.95  1.0

Li Li Li Sc Sc Sc