data_BaTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   137.93
_cell_angle_beta   137.93
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr2
_chemical_formula_sum   'Ba1 Ti1 Cr2'
_cell_volume   72.7
_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  0.96  0.0  0.36  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.71  1.0
  Cr  Cr2  1  0.0  0.96  0.36  1.0

data_BaTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.47
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCr2
_chemical_formula_sum   'Ba1 Ti1 Cr2'
_cell_volume   72.7
_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  0.36  0.39  0.39  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.39  0.36  0.39  1.0
  Cr  Cr3  1  0.71  0.71  0.71  1.0

Ba Ti Cr Cr
Ba Ti Cr Cr 0 3 + - o 0 2 + o o 1 2 o o - 2 3 o - o 
BaTiCr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaTiCr2 cluster. Ba(1) is bonded in a single-bond geometry to one Cr(1) and one Cr(2) atom. The Ba(1)-Cr(1) bond length is 1.81 Å. The Ba(1)-Cr(2) bond length is 0.20 Å. Ti(1) is bonded in a 1-coordinate geometry to one Cr(1) atom. The Ti(1)-Cr(1) bond length is 1.57 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted linear geometry to one Ba(1) and one Ti(1) atom. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Ba(1) atom.