data_ScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   4.63
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2
_chemical_formula_sum   'Sc4 Cu8'
_cell_volume   187.17
_cell_formula_units_Z   4
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
  Sc  Sc8  1  0.73  0.16  0.48  1.0
  Sc  Sc9  1  0.33  0.48  0.72  1.0
  Sc  Sc10  1  0.05  0.16  0.79  1.0
  Sc  Sc11  1  0.64  0.48  0.03  1.0
  Cu  Cu0  1  0.25  0.16  0.92  1.0
  Cu  Cu1  1  0.81  0.48  0.68  1.0
  Cu  Cu2  1  0.56  0.16  0.83  1.0
  Cu  Cu3  1  0.12  0.48  0.59  1.0
  Cu  Cu4  1  0.03  0.16  0.12  1.0
  Cu  Cu5  1  0.66  0.48  0.37  1.0
  Cu  Cu6  1  0.72  0.16  0.15  1.0
  Cu  Cu7  1  0.35  0.48  0.39  1.0

data_ScCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.63
_cell_length_b   5.38
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScCu2
_chemical_formula_sum   'Sc4 Cu8'
_cell_volume   187.17
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sc  Sc0  2  0.34  0.05  0.72  1.0
  Sc  Sc1  2  0.34  0.36  0.03  1.0
  Cu  Cu2  2  0.34  0.03  0.39  1.0
  Cu  Cu3  2  0.34  0.34  0.37  1.0
  Cu  Cu4  2  0.34  0.56  0.17  1.0
  Cu  Cu5  2  0.34  0.88  0.08  1.0

Sc Sc Sc Sc Cu Cu Cu Cu Cu Cu Cu Cu