data_KScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScV2
_chemical_formula_sum   'K1 Sc1 V2'
_cell_volume   93.12
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.33  0.0  0.0  1.0
  V  V2  1  0.66  0.61  0.47  1.0
  V  V3  1  0.66  0.39  0.47  1.0

data_KScV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   110.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScV2
_chemical_formula_sum   'K1 Sc1 V2'
_cell_volume   93.12
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.33  0.0  1.0
  V  V2  1  0.47  0.66  0.39  1.0
  V  V3  1  0.47  0.66  0.61  1.0

K Sc V V
K Sc V V 0 1 o o o 2 3 o o o 
KScV2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 1-coordinate geometry to one Sc(1), two equivalent V(1), and two equivalent V(2) atoms. The K(1)-Sc(1) bond length is 1.90 Å. There is one shorter (2.77 Å) and one longer (2.87 Å) K(1)-V(1) bond length. There is one shorter (3.71 Å) and one longer (3.79 Å) K(1)-V(2) bond length. Sc(1) is bonded in a distorted single-bond geometry to one K(1) and two equivalent V(2) atoms. There is one shorter (2.77 Å) and one longer (2.87 Å) Sc(1)-V(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one V(2) atom. The V(1)-V(2) bond length is 1.34 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent Sc(1), one V(1), and two equivalent V(2) atoms. Both V(2)-V(2) bond lengths are 2.93 Å.