data_CaScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScV2
_chemical_formula_sum   'Ca1 Sc1 V2'
_cell_volume   81.75
_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
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Sc  Sc1  1  0.74  0.0  0.88  1.0
  V  V2  1  0.0  0.0  0.19  1.0
  V  V3  1  0.74  0.0  0.61  1.0

data_CaScV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScV2
_chemical_formula_sum   'Ca1 Sc1 V2'
_cell_volume   81.75
_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
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Sc  Sc1  1  0.74  0.0  0.88  1.0
  V  V2  1  0.0  0.0  0.19  1.0
  V  V3  1  0.74  0.0  0.61  1.0

Ca Sc V V
CaScV2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaScV2 cluster. Ca(1) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one V(1) atom. The Ca(1)-Sc(1) bond length is 1.44 Å. The Ca(1)-V(1) bond length is 1.72 Å. Sc(1) is bonded in a distorted single-bond geometry to one Ca(1) and one V(2) atom. The Sc(1)-V(2) bond length is 2.60 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Sc(1) atom.