data_BaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.58
_cell_angle_alpha   109.34
_cell_angle_beta   109.34
_cell_angle_gamma   51.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba1 Cr3'
_cell_volume   86.17
_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  0.63  0.0  0.06  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.08  0.0  0.37  1.0
  Cr  Cr3  1  0.18  0.0  0.75  1.0

data_BaCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.26
_cell_length_c   6.54
_cell_angle_alpha   71.49
_cell_angle_beta   73.71
_cell_angle_gamma   64.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba1 Cr3'
_cell_volume   86.17
_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  0.0  0.57  0.06  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.44  0.75  1.0
  Cr  Cr3  1  0.0  0.71  0.37  1.0

Ba Cr Cr Cr
Ba Cr Cr Cr 0 1 + o o 0 2 + o o 0 3 o o - 1 3 o o - 1 2 o o o 2 3 o o o 
BaCr3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCr3 cluster. Ba(1) is bonded in a 1-coordinate geometry to one Cr(1), one Cr(2), and one Cr(3) atom. The Ba(1)-Cr(1) bond length is 1.73 Å. The Ba(1)-Cr(2) bond length is 2.30 Å. The Ba(1)-Cr(3) bond length is 2.30 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the third Cr site, Cr(3) is bonded in a distorted single-bond geometry to one Ba(1) atom.