data_Sc(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   130.96
_cell_angle_beta   130.96
_cell_angle_gamma   71.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(CuO2)2
_chemical_formula_sum   'Sc2 Cu4 O8'
_cell_volume   174.55
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.82  0.75  1.0
  Cu  Cu2  1  0.0  0.41  0.87  1.0
  Cu  Cu3  1  0.82  0.41  0.37  1.0
  Cu  Cu4  1  0.41  0.82  0.63  1.0
  Cu  Cu5  1  0.41  0.0  0.12  1.0
  O  O6  1  0.54  0.0  0.31  1.0
  O  O7  1  0.54  0.82  0.44  1.0
  O  O8  1  0.82  0.72  0.19  1.0
  O  O9  1  0.82  0.28  0.19  1.0
  O  O10  1  0.1  0.0  0.31  1.0
  O  O11  1  0.28  0.0  0.94  1.0
  O  O12  1  0.0  0.28  0.06  1.0
  O  O13  1  0.82  0.54  0.56  1.0

data_Sc(CuO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   6.79
_cell_angle_alpha   114.52
_cell_angle_beta   114.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(CuO2)2
_chemical_formula_sum   'Sc2 Cu4 O8'
_cell_volume   174.55
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.93  0.75  0.93  1.0
  Cu  Cu2  1  0.12  0.71  0.71  1.0
  Cu  Cu3  1  0.46  0.87  0.46  1.0
  Cu  Cu4  1  0.81  0.22  0.4  1.0
  Cu  Cu5  1  0.97  0.56  0.15  1.0
  O  O6  1  0.02  0.74  0.2  1.0
  O  O7  1  0.31  0.21  0.21  1.0
  O  O8  1  0.31  0.77  0.77  1.0
  O  O9  1  0.47  0.37  0.65  1.0
  O  O10  1  0.62  0.9  0.08  1.0
  O  O11  1  0.78  0.06  0.78  1.0
  O  O12  1  0.91  0.37  0.1  1.0
  O  O13  1  0.94  0.66  0.66  1.0

Sc Sc Cu Cu Cu Cu O O O O O O O O
Sc Sc Cu Cu Cu Cu O O O O O O O O 0 1 o - - 0 10 o o o 0 12 o o o 1 7 - o o 1 8 - o o 2 13 - o o 2 12 o o + 2 8 - o + 3 13 o o o 3 9 o o o 4 11 o + o 4 7 o o o 4 8 - o o 5 11 o o - 5 6 o o o 5 8 o - o 6 7 o - o 6 8 o - o 7 13 o o o 7 8 o o o 8 12 + o o 8 9 o o o 8 10 + + o 8 11 + + o 9 12 + o o 