data_Nd3ReO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   68.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3ReO7
_chemical_formula_sum   'Nd6 Re2 O14'
_cell_volume   305.87
_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
  Nd  Nd0  1  0.0  0.0  0.78  1.0
  Nd  Nd1  1  0.03  0.43  0.89  1.0
  Nd  Nd2  1  0.89  0.43  0.89  1.0
  Nd  Nd3  1  0.0  0.0  0.0  1.0
  Nd  Nd4  1  0.03  0.57  0.67  1.0
  Nd  Nd5  1  0.89  0.57  0.67  1.0
  Re  Re20  1  0.46  0.0  0.78  1.0
  Re  Re21  1  0.46  0.0  0.0  1.0
  O  O6  1  0.83  0.61  0.49  1.0
  O  O7  1  0.08  0.61  0.49  1.0
  O  O8  1  0.46  0.57  0.89  1.0
  O  O9  1  0.43  0.8  0.89  1.0
  O  O10  1  0.48  0.8  0.89  1.0
  O  O11  1  0.83  0.61  0.29  1.0
  O  O12  1  0.08  0.61  0.29  1.0
  O  O13  1  0.83  0.39  0.27  1.0
  O  O14  1  0.08  0.39  0.27  1.0
  O  O15  1  0.43  0.2  0.67  1.0
  O  O16  1  0.48  0.2  0.67  1.0
  O  O17  1  0.46  0.43  0.67  1.0
  O  O18  1  0.83  0.39  0.07  1.0
  O  O19  1  0.08  0.39  0.07  1.0

data_Nd3ReO7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3ReO7
_chemical_formula_sum   'Nd6 Re2 O14'
_cell_volume   305.87
_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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Nd  Nd1  1  0.0  0.0  0.22  1.0
  Nd  Nd2  1  0.03  0.57  0.11  1.0
  Nd  Nd3  1  0.03  0.43  0.33  1.0
  Nd  Nd4  1  0.89  0.43  0.33  1.0
  Nd  Nd5  1  0.89  0.57  0.11  1.0
  Re  Re6  1  0.46  0.0  -0.0  1.0
  Re  Re7  1  0.46  0.0  0.22  1.0
  O  O8  1  0.08  0.61  0.73  1.0
  O  O9  1  0.08  0.61  0.93  1.0
  O  O10  1  0.08  0.39  0.51  1.0
  O  O11  1  0.08  0.39  0.71  1.0
  O  O12  1  0.43  0.8  0.33  1.0
  O  O13  1  0.43  0.2  0.11  1.0
  O  O14  1  0.46  0.57  0.33  1.0
  O  O15  1  0.46  0.43  0.11  1.0
  O  O16  1  0.48  0.8  0.33  1.0
  O  O17  1  0.48  0.2  0.11  1.0
  O  O18  1  0.83  0.39  0.51  1.0
  O  O19  1  0.83  0.39  0.71  1.0
  O  O20  1  0.83  0.61  0.73  1.0
  O  O21  1  0.83  0.61  0.93  1.0

Nd Nd Nd Nd Nd Nd Re Re O O O O O O O O O O O O O O
Nd Nd Nd Nd Nd Nd Re Re O O O O O O O O O O O O O O 0 3 o o + 1 2 - o o 1 21 o o + 2 20 o o + 4 5 - o o 4 9 o o o 5 8 o o o 6 12 o - o 6 11 o - o 6 18 o o o 6 17 o o o 6 7 o o + 7 12 o - - 7 11 o - - 8 13 o o o 8 9 + o o 9 14 o o o 10 12 o o o 10 11 o o o 11 12 o o o 13 15 o o o 13 16 + o o 13 14 + o o 14 16 o o o 15 20 o o o 15 16 + o o 16 21 o o o 17 18 o o o 17 19 o o o 18 19 o o o 20 21 + o o 
Nd3ReO7 crystallizes in the triclinic P1 space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 3-coordinate geometry to one Nd(4), one O(11), and one O(4) atom. The Nd(1)-Nd(4) bond length is 1.65 Å. The Nd(1)-O(11) bond length is 3.30 Å. The Nd(1)-O(4) bond length is 2.80 Å. In the second Nd site, Nd(2) is bonded in a distorted water-like geometry to one Nd(3) and one O(14) atom. The Nd(2)-Nd(3) bond length is 0.91 Å. The Nd(2)-O(14) bond length is 1.43 Å. In the third Nd site, Nd(3) is bonded in a 1-coordinate geometry to one Nd(2), one O(13), and one O(3) atom. The Nd(3)-O(13) bond length is 1.49 Å. The Nd(3)-O(3) bond length is 2.65 Å. In the fourth Nd site, Nd(4) is bonded in a 1-coordinate geometry to one Nd(1), one O(13), and one O(7) atom. The Nd(4)-O(13) bond length is 2.45 Å. The Nd(4)-O(7) bond length is 3.28 Å. In the fifth Nd site, Nd(5) is bonded in a distorted single-bond geometry to one Nd(6), one O(12), and one O(2) atom. The Nd(5)-Nd(6) bond length is 0.91 Å. The Nd(5)-O(12) bond length is 2.65 Å. The Nd(5)-O(2) bond length is 1.49 Å. In the sixth Nd site, Nd(6) is bonded in a distorted water-like geometry to one Nd(5) and one O(1) atom. The Nd(6)-O(1) bond length is 1.43 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted linear geometry to one O(10) and one O(5) atom. The Re(1)-O(10) bond length is 1.53 Å. The Re(1)-O(5) bond length is 1.53 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one O(5) atom. The Re(2)-O(5) bond length is 1.53 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Nd(6) and one O(6) atom. The O(1)-O(6) bond length is 1.49 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Nd(5) and one O(7) atom. The O(2)-O(7) bond length is 1.49 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(3), one O(12), and one O(4) atom. The O(3)-O(12) bond length is 1.87 Å. The O(3)-O(4) bond length is 1.48 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nd(1), one O(3), and one O(5) atom. The O(4)-O(5) bond length is 0.31 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one O(4) atom. In the sixth O site, O(6) is bonded to one O(1), one O(7), one O(8), and one O(9) atom to form distorted OO4 trigonal pyramids that share  a cornercorner with one O(7)NdO3 trigonal pyramid and  an edgeedge with one O(9)O4 trigonal pyramid. The O(6)-O(7) bond length is 1.63 Å. The O(6)-O(8) bond length is 1.48 Å. The O(6)-O(9) bond length is 1.75 Å. In the seventh O site, O(7) is bonded to one Nd(4), one O(2), one O(6), and one O(9) atom to form distorted corner-sharing ONdO3 trigonal pyramids. The O(7)-O(9) bond length is 1.48 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one O(13), one O(6), and one O(9) atom. The O(8)-O(13) bond length is 1.49 Å. The O(8)-O(9) bond length is 1.63 Å. In the ninth O site, O(9) is bonded to one O(14), one O(6), one O(7), and one O(8) atom to form distorted OO4 trigonal pyramids that share  a cornercorner with one O(7)NdO3 trigonal pyramid and  an edgeedge with one O(6)O4 trigonal pyramid. The O(9)-O(14) bond length is 1.49 Å. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Re(1) and one O(11) atom. The O(10)-O(11) bond length is 0.31 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Nd(1), one O(10), and one O(12) atom. The O(11)-O(12) bond length is 1.48 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Nd(5), one O(11), and one O(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Nd(3), one Nd(4), and one O(8) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Nd(2) and one O(9) atom.