data_BaCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.57
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Ni
_chemical_formula_sum   'Ba1 Cr2 Ni1'
_cell_volume   84.72
_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  0.29  0.62  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.77  0.29  0.0  1.0
  Ni  Ni3  1  0.77  0.0  0.62  1.0

data_BaCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.57
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Ni
_chemical_formula_sum   'Ba1 Cr2 Ni1'
_cell_volume   84.72
_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  0.29  0.62  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.77  0.29  0.0  1.0
  Ni  Ni3  1  0.77  0.0  0.62  1.0

Ba Cr Cr Ni
BaCr2Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCr2Ni cluster. Ba(1) is bonded in a distorted single-bond geometry to one Cr(1), one Cr(2), and one Ni(1) atom. The Ba(1)-Cr(1) bond length is 2.38 Å. The Ba(1)-Cr(2) bond length is 2.15 Å. The Ba(1)-Ni(1) bond length is 1.54 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(2), and one Ni(1) atom. The Cr(1)-Cr(2) bond length is 1.54 Å. The Cr(1)-Ni(1) bond length is 2.15 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Cr(1) atom. Ni(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Cr(1) atom.