data_CaZrNbFeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.41
_cell_length_c   11.6
_cell_angle_alpha   81.33
_cell_angle_beta   81.03
_cell_angle_gamma   61.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNbFeO7
_chemical_formula_sum   'Ca4 Zr4 Nb4 Fe4 O28'
_cell_volume   547.09
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.47  0.26  0.39  1.0
  Ca  Ca1  1  0.25  0.34  0.68  1.0
  Ca  Ca2  1  0.31  0.23  0.02  1.0
  Ca  Ca3  1  0.53  0.15  0.74  1.0
  Zr  Zr4  1  0.12  0.06  0.03  1.0
  Zr  Zr5  1  0.43  0.03  0.11  1.0
  Zr  Zr6  1  0.67  0.43  0.38  1.0
  Zr  Zr7  1  0.35  0.46  0.3  1.0
  Nb  Nb8  1  0.57  0.25  0.61  1.0
  Nb  Nb9  1  0.12  0.53  0.49  1.0
  Nb  Nb10  1  0.21  0.24  0.8  1.0
  Nb  Nb11  1  0.66  0.96  0.92  1.0
  Fe  Fe12  1  0.32  0.12  0.87  1.0
  Fe  Fe13  1  0.46  0.37  0.55  1.0
  Fe  Fe14  1  0.53  0.7  0.81  1.0
  Fe  Fe15  1  0.25  0.79  0.6  1.0
  O  O16  1  0.75  0.7  0.44  1.0
  O  O17  1  0.57  0.68  0.68  1.0
  O  O18  1  0.03  0.79  0.97  1.0
  O  O19  1  0.22  0.81  0.73  1.0
  O  O20  1  0.23  0.35  0.91  1.0
  O  O21  1  0.31  0.7  0.15  1.0
  O  O22  1  0.56  0.14  0.5  1.0
  O  O23  1  0.47  0.78  0.26  1.0
  O  O24  1  0.33  0.78  0.07  1.0
  O  O25  1  0.98  0.84  0.05  1.0
  O  O26  1  0.46  0.7  0.34  1.0
  O  O27  1  0.8  0.65  0.36  1.0
  O  O28  1  0.35  0.33  0.58  1.0
  O  O29  1  0.47  0.46  0.08  1.0
  O  O30  1  0.43  0.16  0.83  1.0
  O  O31  1  0.31  0.03  0.33  1.0
  O  O32  1  0.09  0.87  0.9  1.0
  O  O33  1  0.66  0.19  0.83  1.0
  O  O34  1  0.69  0.62  0.52  1.0
  O  O35  1  0.12  0.29  0.58  1.0
  O  O36  1  0.64  0.81  0.6  1.0
  O  O37  1  0.44  0.23  0.5  1.0
  O  O38  1  0.14  0.68  0.81  1.0
  O  O39  1  0.34  0.26  0.91  1.0
  O  O40  1  0.35  0.07  0.44  1.0
  O  O41  1  0.75  0.67  0.31  1.0
  O  O42  1  0.43  0.41  0.97  1.0
  O  O43  1  0.03  0.81  0.11  1.0

data_CaZrNbFeO7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.39
_cell_length_b   7.41
_cell_length_c   11.6
_cell_angle_alpha   81.33
_cell_angle_beta   81.03
_cell_angle_gamma   61.08
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaZrNbFeO7
_chemical_formula_sum   'Ca4 Zr4 Nb4 Fe4 O28'
_cell_volume   547.09
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.08  0.01  0.18  1.0
  Ca  Ca1  2  0.14  0.9  0.53  1.0
  Zr  Zr2  2  0.04  0.79  0.9  1.0
  Zr  Zr3  2  0.28  0.18  0.17  1.0
  Nb  Nb4  2  0.18  0.01  0.41  1.0
  Nb  Nb5  2  0.27  0.71  0.72  1.0
  Fe  Fe6  2  0.07  0.12  0.34  1.0
  Fe  Fe7  2  0.14  0.46  0.61  1.0
  O  O8  2  0.04  0.17  0.76  1.0
  O  O9  2  0.04  0.91  0.63  1.0
  O  O10  2  0.05  0.98  0.3  1.0
  O  O11  2  0.06  0.46  0.13  1.0
  O  O12  2  0.08  0.54  0.05  1.0
  O  O13  2  0.08  0.21  0.88  1.0
  O  O14  2  0.17  0.9  0.29  1.0
  O  O15  2  0.17  0.43  0.47  1.0
  O  O16  2  0.25  0.56  0.4  1.0
  O  O17  2  0.27  0.95  0.63  1.0
  O  O18  2  0.3  0.37  0.31  1.0
  O  O19  2  0.36  0.45  0.23  1.0
  O  O20  2  0.36  0.43  0.1  1.0
  O  O21  2  0.41  0.41  0.16  1.0

Ca Ca Ca Ca Zr Zr Zr Zr Nb Nb Nb Nb Fe Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Zr Zr Zr Zr Nb Nb Nb Nb Fe Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 37 o o o 0 7 o o o 0 22 o o o 0 6 o o o 0 40 o o o 1 28 o o o 1 35 o o o 2 20 o o - 2 5 o o o 2 39 o o - 2 4 o o o 2 42 o o - 3 30 o o o 3 33 o o o 4 32 o - - 4 18 o - - 4 25 - - o 4 43 o - o 4 5 o o o 4 24 o - o 4 21 o - o 4 12 o o - 6 13 o o o 6 26 o o o 6 23 o o o 6 7 o o o 6 41 o o o 6 34 o o o 6 27 o o o 6 16 o o o 8 13 o o o 9 35 o o o 9 37 o o o 9 28 o o o 9 13 o o o 10 12 o o o 11 39 o + o 11 30 o + o 11 12 o + o 11 33 o + o 12 30 o o o 13 28 o o o 14 17 o o o 15 19 o o o 16 27 o o o 16 34 o o o 17 36 o o o 18 25 - o + 18 32 o o o 19 38 o o o 20 39 o o o 21 24 o o o 21 29 o o o 22 37 o o o 23 26 o o o 23 31 o + o 25 43 + o o 27 41 o o o 28 37 o o o 28 35 o o o 29 42 o o - 30 39 o o o 30 33 o o o 31 40 o o o 32 38 o o o 34 36 o o o 37 40 o o o 39 42 o o o 
CaZrNbFeO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Zr(2), one O(12), one O(13), one O(3), and one O(8) atom. The Ca(1)-Zr(2) bond length is 1.58 Å. The Ca(1)-O(12) bond length is 1.32 Å. The Ca(1)-O(13) bond length is 1.95 Å. The Ca(1)-O(3) bond length is 1.46 Å. The Ca(1)-O(8) bond length is 2.70 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Nb(1), one O(10), one O(11), and one O(7) atom. The Ca(2)-Nb(1) bond length is 1.61 Å. The Ca(2)-O(10) bond length is 1.78 Å. The Ca(2)-O(11) bond length is 2.86 Å. The Ca(2)-O(7) bond length is 1.24 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one O(5), one O(6), and one O(9) atom. The Zr(1)-O(5) bond length is 1.93 Å. The Zr(1)-O(6) bond length is 2.29 Å. The Zr(1)-O(9) bond length is 2.36 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Ca(1), one Nb(2), one O(4), one O(5), and one O(8) atom. The Zr(2)-Nb(2) bond length is 2.46 Å. The Zr(2)-O(4) bond length is 2.27 Å. The Zr(2)-O(5) bond length is 2.38 Å. The Zr(2)-O(8) bond length is 2.57 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Ca(2), one Fe(1), one O(3), and one O(7) atom. The Nb(1)-Fe(1) bond length is 1.13 Å. The Nb(1)-O(3) bond length is 1.70 Å. The Nb(1)-O(7) bond length is 1.56 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Zr(2), one O(1), one O(10), one O(6), and one O(7) atom. The Nb(2)-O(1) bond length is 2.49 Å. The Nb(2)-O(10) bond length is 1.90 Å. The Nb(2)-O(6) bond length is 2.64 Å. The Nb(2)-O(7) bond length is 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Nb(1), one O(12), and one O(7) atom. The Fe(1)-O(12) bond length is 1.28 Å. The Fe(1)-O(7) bond length is 1.01 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one O(2) atom. The Fe(2)-O(2) bond length is 1.55 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2), one O(6), and one O(9) atom. The O(1)-O(6) bond length is 0.92 Å. The O(1)-O(9) bond length is 1.17 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(2) and one O(11) atom. The O(2)-O(11) bond length is 1.44 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Nb(1), and one O(12) atom. The O(3)-O(12) bond length is 0.77 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Zr(2), one O(5), and one O(8) atom. The O(4)-O(5) bond length is 1.03 Å. The O(4)-O(8) bond length is 1.86 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Nb(2), one O(1), and one O(14) atom. The O(6)-O(14) bond length is 0.77 Å. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Nb(1), one Nb(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(2), one O(13), and one O(4) atom. The O(8)-O(13) bond length is 1.55 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Zr(1), one O(1), and one O(11) atom. The O(9)-O(11) bond length is 1.72 Å. In the tenth O site, O(10) is bonded in an L-shaped geometry to one Ca(2) and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one O(2), and one O(9) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one O(3) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Ca(1) and one O(8) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one O(6) atom.