data_LiY2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.67
_cell_angle_alpha   90.74
_cell_angle_beta   90.74
_cell_angle_gamma   92.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Sc
_chemical_formula_sum   'Li1 Y2 Sc1'
_cell_volume   107.44
_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  0.0  0.0  1.0
  Y  Y2  1  0.83  0.04  0.84  1.0
  Y  Y3  1  0.83  0.96  0.84  1.0
  Sc  Sc1  1  0.73  0.0  0.0  1.0

data_LiY2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   92.97
_cell_angle_beta   90.74
_cell_angle_gamma   90.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Sc
_chemical_formula_sum   'Li1 Y2 Sc1'
_cell_volume   107.44
_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  0.0  0.0  1.0
  Y  Y1  1  0.84  0.83  0.04  1.0
  Y  Y2  1  0.84  0.83  0.96  1.0
  Sc  Sc3  1  -0.0  0.73  0.0  1.0

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