data_Sc2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   105.96
_cell_angle_beta   105.96
_cell_angle_gamma   116.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Cu
_chemical_formula_sum   'Sc4 Cu2'
_cell_volume   121.94
_cell_formula_units_Z   2
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  Sc2  1  0.39  0.12  0.0  1.0
  Sc  Sc3  1  0.88  0.15  0.85  1.0
  Sc  Sc4  1  0.12  0.15  0.0  1.0
  Sc  Sc5  1  0.15  0.12  0.85  1.0
  Cu  Cu0  1  0.0  0.0  0.27  1.0
  Cu  Cu1  1  0.0  0.0  0.42  1.0

data_Sc2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   105.96
_cell_angle_beta   105.96
_cell_angle_gamma   116.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Cu
_chemical_formula_sum   'Sc4 Cu2'
_cell_volume   121.94
_cell_formula_units_Z   2
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  Sc0  1  0.61  0.88  0.0  1.0
  Sc  Sc1  1  0.7  0.73  0.85  1.0
  Sc  Sc2  1  0.88  0.85  0.0  1.0
  Sc  Sc3  1  0.97  0.7  0.85  1.0
  Cu  Cu4  1  0.27  0.27  0.27  1.0
  Cu  Cu5  1  0.42  0.42  0.42  1.0

Sc Sc Sc Sc Cu Cu
Sc Sc Sc Sc Cu Cu 0 3 o o - 0 2 o o o 1 3 + o o 1 2 + o + 2 3 o o - 4 5 o o o 