data_LiSc2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.83
_cell_angle_alpha   107.06
_cell_angle_beta   107.06
_cell_angle_gamma   35.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Cu
_chemical_formula_sum   'Li1 Sc2 Cu1'
_cell_volume   74.64
_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  0.11  0.0  0.47  1.0
  Sc  Sc2  1  0.58  0.0  0.41  1.0
  Sc  Sc3  1  0.37  0.0  0.44  1.0
  Cu  Cu0  1  0.45  0.0  0.18  1.0

data_LiSc2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.83
_cell_length_c   5.3
_cell_angle_alpha   107.06
_cell_angle_beta   107.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Cu
_chemical_formula_sum   'Li1 Sc2 Cu1'
_cell_volume   74.64
_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  0.47  0.11  1.0
  Sc  Sc1  1  0.0  0.41  0.58  1.0
  Sc  Sc2  1  0.0  0.44  0.37  1.0
  Cu  Cu3  1  0.0  0.18  0.45  1.0

Li Sc Sc Cu