data_Li2ScCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScCu
_chemical_formula_sum   'Li2 Sc1 Cu1'
_cell_volume   69.52
_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  Li1  1  0.35  0.75  0.43  1.0
  Li  Li2  1  0.35  0.25  0.43  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.7  0.0  0.0  1.0

data_Li2ScCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   118.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScCu
_chemical_formula_sum   'Li2 Sc1 Cu1'
_cell_volume   69.52
_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  0.43  0.35  0.75  1.0
  Li  Li1  1  0.43  0.35  0.25  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.7  0.0  1.0

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