data_KTh2V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   8.25
_cell_angle_alpha   100.22
_cell_angle_beta   100.22
_cell_angle_gamma   42.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTh2V3O12
_chemical_formula_sum   'K2 Th4 V6 O24'
_cell_volume   547.99
_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
  K  K0  1  0.2  0.83  0.08  1.0
  K  K1  1  0.99  0.17  0.03  1.0
  Th  Th2  1  0.05  0.31  0.35  1.0
  Th  Th3  1  0.36  0.31  0.8  1.0
  Th  Th4  1  0.15  0.69  0.75  1.0
  Th  Th5  1  0.83  0.69  0.3  1.0
  V  V6  1  0.2  0.16  0.08  1.0
  V  V7  1  0.99  0.84  0.03  1.0
  V  V8  1  0.88  0.39  0.54  1.0
  V  V9  1  0.53  0.39  0.62  1.0
  V  V10  1  0.31  0.61  0.57  1.0
  V  V11  1  0.67  0.61  0.48  1.0
  O  O12  1  0.57  0.09  0.49  1.0
  O  O13  1  0.84  0.09  0.66  1.0
  O  O14  1  0.62  0.91  0.61  1.0
  O  O15  1  0.35  0.91  0.44  1.0
  O  O16  1  0.26  0.77  1.0  1.0
  O  O17  1  0.15  0.77  0.16  1.0
  O  O18  1  0.93  0.23  0.1  1.0
  O  O19  1  0.04  0.23  0.95  1.0
  O  O20  1  0.96  0.83  0.37  1.0
  O  O21  1  0.45  0.83  0.78  1.0
  O  O22  1  0.23  0.17  0.73  1.0
  O  O23  1  0.74  0.17  0.32  1.0
  O  O24  1  0.11  0.94  0.52  1.0
  O  O25  1  0.87  0.94  0.53  1.0
  O  O26  1  0.08  0.06  0.59  1.0
  O  O27  1  0.33  0.06  0.57  1.0
  O  O28  1  0.4  0.29  0.42  1.0
  O  O29  1  0.58  0.29  0.63  1.0
  O  O30  1  0.8  0.71  0.68  1.0
  O  O31  1  0.61  0.71  0.48  1.0
  O  O32  1  0.62  0.09  0.17  1.0
  O  O33  1  0.36  0.09  0.89  1.0
  O  O34  1  0.57  0.91  0.94  1.0
  O  O35  1  0.84  0.91  0.22  1.0

data_KTh2V3O12
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.21
_cell_length_b   8.25
_cell_length_c   10.05
_cell_angle_alpha   100.22
_cell_angle_beta   111.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KTh2V3O12
_chemical_formula_sum   'K2 Th4 V6 O24'
_cell_volume   547.99
_cell_formula_units_Z   2
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
  K  K0  2  0.17  0.97  0.06  1.0
  Th  Th1  2  0.31  0.3  0.26  1.0
  Th  Th2  2  0.31  0.75  0.58  1.0
  V  V3  2  0.16  0.03  0.27  1.0
  V  V4  2  0.39  0.48  0.17  1.0
  V  V5  2  0.39  0.57  0.82  1.0
  O  O6  2  0.06  0.52  0.29  1.0
  O  O7  2  0.06  0.53  0.05  1.0
  O  O8  2  0.09  0.44  0.56  1.0
  O  O9  2  0.09  0.61  0.83  1.0
  O  O10  2  0.09  0.11  0.61  1.0
  O  O11  2  0.09  0.83  0.35  1.0
  O  O12  2  0.17  0.27  0.82  1.0
  O  O13  2  0.17  0.68  0.31  1.0
  O  O14  2  0.23  0.05  0.07  1.0
  O  O15  2  0.23  0.9  0.18  1.0
  O  O16  2  0.29  0.37  0.58  1.0
  O  O17  2  0.29  0.58  0.77  1.0

K K Th Th Th Th V V V V V V O O O O O O O O O O O O O O O O O O O O O O O O
KTh2V3O12 crystallizes in the triclinic P-1 space group. K(1) is bonded in a bent 120 degrees geometry to one O(2), one O(3), and one O(4) atom. The K(1)-O(2) bond length is 3.35 Å. The K(1)-O(3) bond length is 0.76 Å. The K(1)-O(4) bond length is 1.37 Å. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 6-coordinate geometry to one V(1), one V(2), one O(2), one O(3), one O(8), and one O(9) atom. The Th(1)-V(1) bond length is 2.52 Å. The Th(1)-V(2) bond length is 2.08 Å. The Th(1)-O(2) bond length is 2.83 Å. The Th(1)-O(3) bond length is 2.47 Å. The Th(1)-O(8) bond length is 2.61 Å. The Th(1)-O(9) bond length is 3.25 Å. In the second Th site, Th(2) is bonded in a 3-coordinate geometry to one O(10), one O(12), one O(5), and one O(9) atom. The Th(2)-O(10) bond length is 2.70 Å. The Th(2)-O(12) bond length is 2.48 Å. The Th(2)-O(5) bond length is 2.50 Å. The Th(2)-O(9) bond length is 3.16 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Th(1), one O(12), and one O(4) atom. The V(1)-O(12) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.49 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Th(1), one V(3), one O(5), one O(7), and one O(9) atom. The V(2)-V(3) bond length is 1.67 Å. The V(2)-O(5) bond length is 2.76 Å. The V(2)-O(7) bond length is 2.30 Å. The V(2)-O(9) bond length is 2.80 Å. In the third V site, V(3) is bonded in a single-bond geometry to one V(2), one O(10), one O(6), and one O(9) atom. The V(3)-O(10) bond length is 0.71 Å. The V(3)-O(6) bond length is 2.92 Å. The V(3)-O(9) bond length is 2.44 Å. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted single-bond geometry to one O(12) and one O(6) atom. The O(11)-O(12) bond length is 1.51 Å. The O(11)-O(6) bond length is 2.08 Å. In the second O site, O(12) is bonded in a 4-coordinate geometry to one Th(2), one V(1), one O(11), one O(5), and one O(6) atom. The O(12)-O(5) bond length is 1.46 Å. The O(12)-O(6) bond length is 2.06 Å. In the third O site, O(1) is bonded in a 2-coordinate geometry to one O(1) and one O(9) atom. The O(1)-O(1) bond length is 1.83 Å. The O(1)-O(9) bond length is 1.49 Å. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Th(1), one O(10), and one O(8) atom. The O(2)-O(10) bond length is 1.74 Å. The O(2)-O(8) bond length is 1.53 Å. In the fifth O site, O(3) is bonded in a single-bond geometry to one K(1) and one Th(1) atom. In the sixth O site, O(4) is bonded in an L-shaped geometry to one K(1) and one V(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Th(2), one V(2), one O(12), and one O(8) atom. The O(5)-O(8) bond length is 1.51 Å. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one V(3), one O(11), and one O(12) atom. In the ninth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one V(2) and one O(7) atom. The O(7)-O(7) bond length is 1.09 Å. In the tenth O site, O(8) is bonded in a 3-coordinate geometry to one Th(1), one O(2), and one O(5) atom. In the eleventh O site, O(9) is bonded in a 5-coordinate geometry to one Th(1), one Th(2), one V(2), one V(3), and one O(1) atom. In the twelfth O site, O(10) is bonded in a single-bond geometry to one Th(2), one V(3), and one O(2) atom.