data_Ba2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   134.55
_cell_angle_beta   134.55
_cell_angle_gamma   66.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiCr
_chemical_formula_sum   'Ba2 Ti1 Cr1'
_cell_volume   116.49
_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  0.38  0.0  0.58  1.0
  Ba  Ba1  1  0.0  0.38  0.58  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.15  1.0

data_Ba2TiCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   123.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TiCr
_chemical_formula_sum   'Ba4 Ti2 Cr2'
_cell_volume   232.98
_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  4  0.11  0.31  0.8  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  2  0.35  0.5  0.85  1.0

Ba Ba Ti Cr
Ba Ba Ti Cr 0 3 o o o 1 3 o o o 2 3 o o o 
Ba2TiCr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2TiCr clusters. Ba(1) is bonded in a distorted single-bond geometry to one Cr(1) atom. The Ba(1)-Cr(1) bond length is 1.92 Å. Ti(1) is bonded in a single-bond geometry to one Cr(1) atom. The Ti(1)-Cr(1) bond length is 0.94 Å. Cr(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ti(1) atom.