data_Sc3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.7
_cell_length_b   10.7
_cell_length_c   10.7
_cell_angle_alpha   17.96
_cell_angle_beta   17.96
_cell_angle_gamma   17.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Cu2
_chemical_formula_sum   'Sc3 Cu2'
_cell_volume   101.65
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.93  1.0
  Sc  Sc4  1  0.0  0.0  0.64  1.0
  Cu  Cu0  1  0.0  0.0  0.46  1.0
  Cu  Cu1  1  0.0  0.0  0.11  1.0

data_Sc3Cu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   10.7
_cell_angle_alpha   90.0
_cell_angle_beta   100.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc3Cu2
_chemical_formula_sum   'Sc6 Cu4'
_cell_volume   203.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.0  1.0
  Sc  Sc1  2  -0.0  0.0  0.07  1.0
  Sc  Sc2  2  -0.0  0.0  0.36  1.0
  Cu  Cu3  2  -0.0  0.0  0.54  1.0
  Cu  Cu4  2  -0.0  0.0  0.89  1.0

Sc Sc Sc Cu Cu