data_La2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   51.21
_cell_angle_beta   143.78
_cell_angle_gamma   145.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu2O5
_chemical_formula_sum   'La4 Cu4 O10'
_cell_volume   240.78
_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
  La  La0  1  0.23  0.85  0.03  1.0
  La  La1  1  0.84  0.93  0.71  1.0
  La  La2  1  0.23  0.93  0.71  1.0
  La  La3  1  0.84  0.85  0.03  1.0
  Cu  Cu4  1  0.0  0.0  0.05  1.0
  Cu  Cu5  1  0.07  0.0  0.05  1.0
  Cu  Cu6  1  0.03  0.59  0.57  1.0
  Cu  Cu7  1  0.03  0.19  0.88  1.0
  O  O8  1  0.19  0.42  0.38  1.0
  O  O9  1  0.88  0.36  0.7  1.0
  O  O10  1  0.25  0.58  0.38  1.0
  O  O11  1  0.88  0.42  0.38  1.0
  O  O12  1  0.92  0.34  0.16  1.0
  O  O13  1  0.14  0.44  0.84  1.0
  O  O14  1  0.79  0.44  0.84  1.0
  O  O15  1  0.27  0.34  0.16  1.0
  O  O16  1  0.03  0.22  0.5  1.0
  O  O17  1  0.03  0.56  0.18  1.0

data_La2Cu2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   5.56
_cell_length_c   8.94
_cell_angle_alpha   108.11
_cell_angle_beta   107.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu2O5
_chemical_formula_sum   'La4 Cu4 O10'
_cell_volume   240.78
_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
  La  La0  1  0.12  0.9  0.19  1.0
  La  La1  1  0.2  0.38  0.35  1.0
  La  La2  1  0.52  0.29  0.58  1.0
  La  La3  1  0.81  0.99  0.96  1.0
  Cu  Cu4  1  0.01  0.07  0.01  1.0
  Cu  Cu5  1  0.15  0.84  0.96  1.0
  Cu  Cu6  1  0.47  0.45  0.88  1.0
  Cu  Cu7  1  0.95  0.0  0.95  1.0
  O  O8  1  0.12  0.94  0.78  1.0
  O  O9  1  0.18  0.51  0.82  1.0
  O  O10  1  0.3  0.7  0.86  1.0
  O  O11  1  0.5  0.46  0.08  1.0
  O  O12  1  0.54  0.81  0.32  1.0
  O  O13  1  0.76  0.58  0.43  1.0
  O  O14  1  0.81  0.77  0.39  1.0
  O  O15  1  0.85  0.47  0.29  1.0
  O  O16  1  0.87  0.67  0.29  1.0
  O  O17  1  0.95  0.35  0.51  1.0

La La La La Cu Cu Cu Cu O O O O O O O O O O
La La La La Cu Cu Cu Cu O O O O O O O O O O 0 14 - o - 0 2 o o - 0 17 o o o 0 10 o o o 1 10 o o o 1 16 + + o 1 7 + + o 1 3 o o + 1 5 + + + 1 4 + + + 2 16 o + o 2 6 o o o 2 9 - o o 2 14 - o o 2 14 o + o 2 12 o + + 3 4 + + o 4 5 o o o 4 7 o o - 4 15 o o o 5 7 o o - 6 11 - o o 6 13 o o o 6 9 - o o 7 13 o o o 7 15 o o + 8 12 - o o 8 10 o o o 8 16 o o o 9 13 + o o 10 17 o o o 12 17 + o o 12 14 o o - 13 15 o o + 14 17 + o + 
La2Cu2O5 crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(3), one O(10), one O(5), and one O(7) atom. The La(1)-La(3) bond length is 2.40 Å. The La(1)-O(10) bond length is 1.90 Å. The La(1)-O(5) bond length is 3.03 Å. The La(1)-O(7) bond length is 2.23 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to one Cu(2), one Cu(4), one O(3), and one O(9) atom. The La(2)-Cu(2) bond length is 2.00 Å. The La(2)-Cu(4) bond length is 2.04 Å. The La(2)-O(3) bond length is 2.39 Å. The La(2)-O(9) bond length is 2.30 Å. In the third La site, La(3) is bonded in a 6-coordinate geometry to one La(1), one Cu(3), one O(5), one O(9), and two equivalent O(7) atoms. The La(3)-Cu(3) bond length is 2.64 Å. The La(3)-O(5) bond length is 2.96 Å. The La(3)-O(9) bond length is 3.00 Å. There is one shorter (2.65 Å) and one longer (2.95 Å) La(3)-O(7) bond length. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Cu(1) atom. The La(4)-Cu(1) bond length is 0.80 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted water-like geometry to one La(4), one Cu(2), and one O(8) atom. The Cu(1)-Cu(2) bond length is 0.58 Å. The Cu(1)-O(8) bond length is 1.92 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one La(2) and one Cu(1) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one La(3), one O(2), one O(4), and one O(6) atom. The Cu(3)-O(2) bond length is 1.55 Å. The Cu(3)-O(4) bond length is 1.72 Å. The Cu(3)-O(6) bond length is 1.70 Å. In the fourth Cu site, Cu(4) is bonded in a 1-coordinate geometry to one La(2), one O(2), one O(6), and one O(8) atom. The Cu(4)-O(2) bond length is 1.88 Å. The Cu(4)-O(6) bond length is 1.41 Å. The Cu(4)-O(8) bond length is 1.80 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3), one O(5), and one O(9) atom. The O(1)-O(3) bond length is 1.07 Å. The O(1)-O(5) bond length is 1.22 Å. The O(1)-O(9) bond length is 1.46 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one O(6) atom. The O(2)-O(6) bond length is 1.12 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), one O(1), and one O(10) atom. The O(3)-O(10) bond length is 1.11 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cu(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(3), one O(1), one O(10), and one O(7) atom. The O(5)-O(10) bond length is 1.40 Å. The O(5)-O(7) bond length is 1.83 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cu(3), one Cu(4), and one O(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(3), and one O(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(4) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one La(2), one La(3), and one O(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), one O(3), and one O(5) atom.