data_Ba2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiCr
_chemical_formula_sum   'Ba2 Ti1 Cr1'
_cell_volume   123.3
_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
  Ba  Ba0  1  0.79  0.79  0.88  1.0
  Ba  Ba1  1  0.0  0.0  0.16  1.0
  Ti  Ti3  1  0.0  0.0  0.38  1.0
  Cr  Cr2  1  0.79  0.79  0.58  1.0

data_Ba2TiCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TiCr
_chemical_formula_sum   'Ba4 Ti2 Cr2'
_cell_volume   246.6
_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
  Ba  Ba0  2  0.0  0.0  0.16  1.0
  Ba  Ba1  2  0.29  0.5  0.88  1.0
  Ti  Ti2  2  0.0  0.0  0.38  1.0
  Cr  Cr3  2  0.29  0.5  0.58  1.0

Ba Ba Ti Cr
Ba Ba Ti Cr 0 0 + o o 0 0 o + o 0 3 o o o 0 1 + + + 1 2 o o o 2 3 - - o 
Ba2TiCr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2TiCr clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Cr(1) atom. The Ba(1)-Cr(1) bond length is 2.89 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ti(1) atom. The Ba(2)-Ti(1) bond length is 2.15 Å. Ti(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one Cr(1) atom. The Ti(1)-Cr(1) bond length is 2.12 Å. Cr(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Ti(1) atom.