data_ScVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   106.91
_cell_angle_beta   106.91
_cell_angle_gamma   114.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScVO4
_chemical_formula_sum   'Sc2 V2 O8'
_cell_volume   140.59
_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
  Sc  Sc8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.0  0.39  0.53  1.0
  V  V10  1  0.0  0.0  0.07  1.0
  V  V11  1  0.39  0.0  0.53  1.0
  O  O0  1  0.32  0.0  0.17  1.0
  O  O1  1  0.07  0.39  0.11  1.0
  O  O2  1  0.39  0.32  0.64  1.0
  O  O3  1  0.0  0.32  0.96  1.0
  O  O4  1  0.39  0.68  0.64  1.0
  O  O5  1  0.39  0.07  0.89  1.0
  O  O6  1  0.07  0.0  0.42  1.0
  O  O7  1  0.7  0.0  0.42  1.0

data_ScVO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   106.91
_cell_angle_beta   106.91
_cell_angle_gamma   114.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScVO4
_chemical_formula_sum   'Sc2 V2 O8'
_cell_volume   140.59
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.39  0.53  1.0
  V  V2  1  0.0  0.0  0.07  1.0
  V  V3  1  0.39  0.0  0.53  1.0
  O  O4  1  0.0  0.32  0.96  1.0
  O  O5  1  0.07  0.0  0.42  1.0
  O  O6  1  0.07  0.39  0.11  1.0
  O  O7  1  0.32  0.0  0.17  1.0
  O  O8  1  0.39  0.07  0.89  1.0
  O  O9  1  0.39  0.32  0.64  1.0
  O  O10  1  0.39  0.68  0.64  1.0
  O  O11  1  0.7  0.0  0.42  1.0

Sc Sc V V O O O O O O O O
ScVO4 crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one V(1), one O(1), one O(2), and one O(4) atom. The Sc(1)-V(1) bond length is 0.38 Å. The Sc(1)-O(1) bond length is 1.78 Å. The Sc(1)-O(2) bond length is 1.92 Å. The Sc(1)-O(4) bond length is 1.88 Å. In the second Sc site, Sc(2) is bonded in a distorted bent 150 degrees geometry to one O(2), one O(4), one O(5), and one O(8) atom. The Sc(2)-O(2) bond length is 2.56 Å. The Sc(2)-O(4) bond length is 2.56 Å. The Sc(2)-O(5) bond length is 1.89 Å. The Sc(2)-O(8) bond length is 1.89 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Sc(1), one O(1), one O(2), and one O(7) atom. The V(1)-O(1) bond length is 1.72 Å. The V(1)-O(2) bond length is 1.98 Å. The V(1)-O(7) bond length is 1.96 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The V(2)-O(1) bond length is 1.96 Å. The V(2)-O(3) bond length is 1.72 Å. The V(2)-O(5) bond length is 2.06 Å. The V(2)-O(6) bond length is 1.96 Å. The V(2)-O(7) bond length is 1.72 Å. The V(2)-O(8) bond length is 2.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sc(1), one V(1), one V(2), and one O(6) atom. The O(1)-O(6) bond length is 1.88 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one V(1), and one O(4) atom. The O(2)-O(4) bond length is 0.72 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Sc(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one V(2) and one O(1) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one V(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Sc(2) and one V(2) atom.