data_TiV2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   8.34
_cell_angle_alpha   19.49
_cell_angle_beta   19.49
_cell_angle_gamma   19.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Cr
_chemical_formula_sum   'Ti1 V2 Cr1'
_cell_volume   56.46
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.92  1.0
  V  V3  1  0.0  0.0  0.62  1.0
  Cr  Cr0  1  0.0  0.0  0.27  1.0

data_TiV2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   2.82
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiV2Cr
_chemical_formula_sum   'Ti2 V4 Cr2'
_cell_volume   112.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.08  1.0
  V  V2  2  0.0  0.0  0.38  1.0
  Cr  Cr3  2  0.0  0.0  0.73  1.0

Ti V V Cr
Ti V V Cr 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
TiV2Cr crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to one V(1) and one Cr(1) atom. The Ti(1)-V(1) bond length is 0.71 Å. The Ti(1)-Cr(1) bond length is 2.24 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Ti(1) and one V(2) atom. The V(1)-V(2) bond length is 2.44 Å. In the second V site, V(2) is bonded to one V(1), six equivalent V(2), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing VV7Cr hexagonal bipyramids. All V(2)-V(2) bond lengths are 2.82 Å. The V(2)-Cr(1) bond length is 2.95 Å. Cr(1) is bonded in a distorted single-bond geometry to one Ti(1) and one V(2) atom.