data_Ca2VIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.54
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   124.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VIrO6
_chemical_formula_sum   'Ca4 V2 Ir2 O12'
_cell_volume   227.4
_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
  Ca  Ca0  1  0.61  0.31  0.91  1.0
  Ca  Ca1  1  0.09  0.08  0.92  1.0
  Ca  Ca2  1  0.96  0.46  0.74  1.0
  Ca  Ca3  1  0.44  0.23  0.76  1.0
  V  V4  1  0.35  0.77  0.83  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Ir  Ir6  1  0.68  0.77  0.0  1.0
  Ir  Ir7  1  0.02  0.0  0.83  1.0
  O  O8  1  0.88  0.88  0.69  1.0
  O  O9  1  0.66  0.35  0.47  1.0
  O  O10  1  0.56  0.45  0.33  1.0
  O  O11  1  0.14  0.68  0.5  1.0
  O  O12  1  0.04  0.58  0.36  1.0
  O  O13  1  0.51  0.12  0.81  1.0
  O  O14  1  0.54  0.42  0.85  1.0
  O  O15  1  0.01  0.96  0.3  1.0
  O  O16  1  0.91  0.85  0.16  1.0
  O  O17  1  0.39  0.19  0.19  1.0
  O  O18  1  0.49  0.09  0.33  1.0
  O  O19  1  0.17  0.65  0.98  1.0

data_Ca2VIrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.54
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VIrO6
_chemical_formula_sum   'Ca4 V2 Ir2 O12'
_cell_volume   227.4
_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
  Ca  Ca0  1  0.17  0.92  0.08  1.0
  Ca  Ca1  1  0.22  0.54  0.26  1.0
  Ca  Ca2  1  0.68  0.77  0.24  1.0
  Ca  Ca3  1  0.7  0.69  0.09  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.51  0.23  0.17  1.0
  Ir  Ir6  1  0.19  0.0  0.17  1.0
  Ir  Ir7  1  0.68  0.23  0.0  1.0
  O  O8  1  0.15  0.91  0.67  1.0
  O  O9  1  0.19  0.35  0.02  1.0
  O  O10  1  0.19  0.65  0.53  1.0
  O  O11  1  0.19  0.81  0.81  1.0
  O  O12  1  0.2  0.12  0.31  1.0
  O  O13  1  0.23  0.55  0.67  1.0
  O  O14  1  0.64  0.32  0.5  1.0
  O  O15  1  0.68  0.42  0.64  1.0
  O  O16  1  0.68  0.58  0.15  1.0
  O  O17  1  0.7  0.88  0.19  1.0
  O  O18  1  0.7  0.04  0.7  1.0
  O  O19  1  0.74  0.15  0.84  1.0

Ca Ca Ca Ca V V Ir Ir O O O O O O O O O O O O
Ca Ca Ca Ca V V Ir Ir O O O O O O O O O O O O 0 14 o o o 1 7 o o o 1 2 - o o 1 5 o o + 1 19 o - o 2 9 o o o 2 8 o o o 2 14 + o o 2 7 + o o 2 4 + o o 2 19 + o o 3 13 o o o 4 6 o o + 4 19 o o o 5 19 o - - 6 16 o o o 7 8 - - o 7 19 o - o 8 19 + o o 9 10 o o o 11 12 o o o 15 16 - o o 17 18 o o o 
Ca2VIrO6 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one O(6) and one O(7) atom. The Ca(1)-O(6) bond length is 1.30 Å. The Ca(1)-O(7) bond length is 0.77 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one V(2), one Ir(2), and one O(10) atom. The Ca(2)-V(2) bond length is 1.15 Å. The Ca(2)-Ir(2) bond length is 0.82 Å. The Ca(2)-O(10) bond length is 2.18 Å. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one V(1), one O(1), one O(12), and one O(2) atom. The Ca(3)-V(1) bond length is 2.43 Å. The Ca(3)-O(1) bond length is 2.38 Å. The Ca(3)-O(12) bond length is 2.11 Å. The Ca(3)-O(2) bond length is 2.18 Å. In the fourth Ca site, Ca(4) is bonded in a distorted single-bond geometry to one O(6) and one O(7) atom. The Ca(4)-O(6) bond length is 0.77 Å. The Ca(4)-O(7) bond length is 1.30 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to one Ca(3), one Ir(1), one Ir(2), one O(1), one O(12), one O(4), one O(6), and one O(7) atom. The V(1)-Ir(1) bond length is 1.57 Å. The V(1)-Ir(2) bond length is 2.14 Å. The V(1)-O(1) bond length is 2.14 Å. The V(1)-O(12) bond length is 2.16 Å. The V(1)-O(4) bond length is 2.66 Å. The V(1)-O(6) bond length is 2.17 Å. The V(1)-O(7) bond length is 2.13 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Ca(2), one O(10), one O(12), and one O(9) atom. The V(2)-O(10) bond length is 2.10 Å. The V(2)-O(12) bond length is 2.17 Å. The V(2)-O(9) bond length is 2.02 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one V(1) and one O(9) atom. The Ir(1)-O(9) bond length is 1.38 Å. In the second Ir site, Ir(2) is bonded in a distorted linear geometry to one Ca(2), one V(1), one O(1), and one O(12) atom. The Ir(2)-O(1) bond length is 1.29 Å. The Ir(2)-O(12) bond length is 2.22 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(3), one V(1), and one Ir(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(3), one O(11), and one O(3) atom. The O(2)-O(11) bond length is 1.80 Å. The O(2)-O(3) bond length is 1.23 Å. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one O(10) and one O(2) atom. The O(3)-O(10) bond length is 1.80 Å. In the fourth O site, O(4) is bonded in a distorted linear geometry to one V(1) and one O(5) atom. The O(4)-O(5) bond length is 1.23 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(4), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(9) atom. The O(8)-O(9) bond length is 1.23 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(2), one Ir(1), and one O(8) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one V(2), one O(11), and one O(3) atom. The O(10)-O(11) bond length is 1.23 Å. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one O(10) and one O(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(3), one V(1), one V(2), and one Ir(2) atom.