data_Sc4Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   96.12
_cell_angle_beta   96.12
_cell_angle_gamma   141.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Cu5
_chemical_formula_sum   'Sc4 Cu5'
_cell_volume   151.73
_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  Sc5  1  0.63  0.0  0.0  1.0
  Sc  Sc6  1  0.9  0.0  0.0  1.0
  Sc  Sc7  1  0.0  0.63  0.0  1.0
  Sc  Sc8  1  0.0  0.9  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.97  0.97  0.0  1.0
  Cu  Cu2  1  0.3  0.3  0.08  1.0
  Cu  Cu3  1  0.3  0.7  0.08  1.0
  Cu  Cu4  1  0.7  0.3  0.08  1.0

data_Sc4Cu5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   12.07
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   109.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc4Cu5
_chemical_formula_sum   'Sc8 Cu10'
_cell_volume   303.46
_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  4  0.05  0.95  0.0  1.0
  Sc  Sc1  4  0.18  0.82  0.0  1.0
  Cu  Cu2  4  0.08  0.3  0.08  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.03  0.0  -0.0  1.0
  Cu  Cu5  2  0.29  0.5  0.08  1.0

Sc Sc Sc Sc Cu Cu Cu Cu Cu
Sc Sc Sc Sc Cu Cu Cu Cu Cu 0 7 o - o 0 8 o o o 0 1 o o o 1 5 o - o 1 4 + o o 2 8 - o o 2 3 o o o 2 7 o o o 3 4 o + o 3 5 - o o 4 5 - - o 4 6 o o o 5 6 + + o 