data_Nd4Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   8.53
_cell_angle_alpha   108.61
_cell_angle_beta   108.61
_cell_angle_gamma   33.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Cu2O7
_chemical_formula_sum   'Nd4 Cu2 O7'
_cell_volume   195.74
_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
  Nd  Nd0  1  0.84  0.0  0.48  1.0
  Nd  Nd1  1  0.14  0.0  0.57  1.0
  Nd  Nd2  1  0.46  0.0  0.71  1.0
  Nd  Nd3  1  0.52  0.0  0.34  1.0
  Cu  Cu4  1  0.41  0.0  0.0  1.0
  Cu  Cu5  1  0.99  0.0  0.02  1.0
  O  O6  1  0.71  0.0  0.34  1.0
  O  O7  1  0.84  0.0  0.09  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.84  0.0  0.96  1.0
  O  O10  1  0.14  0.0  0.95  1.0
  O  O11  1  0.14  0.0  0.08  1.0
  O  O12  1  0.26  0.0  0.7  1.0

data_Nd4Cu2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   6.68
_cell_length_c   8.53
_cell_angle_alpha   108.61
_cell_angle_beta   90.0
_cell_angle_gamma   106.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Cu2O7
_chemical_formula_sum   'Nd4 Cu2 O7'
_cell_volume   195.74
_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
  Nd  Nd0  1  0.0  0.16  0.52  1.0
  Nd  Nd1  1  0.0  0.48  0.66  1.0
  Nd  Nd2  1  0.0  0.54  0.29  1.0
  Nd  Nd3  1  0.0  0.86  0.43  1.0
  Cu  Cu4  1  0.0  0.01  0.98  1.0
  Cu  Cu5  1  0.0  0.59  0.0  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.16  0.91  1.0
  O  O8  1  0.0  0.16  0.04  1.0
  O  O9  1  0.0  0.29  0.66  1.0
  O  O10  1  0.0  0.74  0.3  1.0
  O  O11  1  0.0  0.86  0.92  1.0
  O  O12  1  0.0  0.86  0.05  1.0

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