data_BaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba1 Cr3'
_cell_volume   80.16
_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  0.0  0.05  1.0
  Cr  Cr1  1  0.57  0.57  0.37  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.57  0.57  0.74  1.0

data_BaCr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCr3
_chemical_formula_sum   'Ba2 Cr6'
_cell_volume   160.33
_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  0.05  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  2  0.07  0.5  0.37  1.0
  Cr  Cr3  2  0.07  0.5  0.74  1.0

Ba Cr Cr Cr
BaCr3 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Cr(2) and four equivalent Cr(1) atoms. The Ba(1)-Cr(2) bond length is 0.42 Å. There are a spread of Ba(1)-Cr(1) bond distances ranging from 3.19-3.61 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Cr(3), and four equivalent Cr(1) atoms. The Cr(1)-Cr(3) bond length is 2.98 Å. All Cr(1)-Cr(1) bond lengths are 3.15 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Ba(1) and four equivalent Cr(3) atoms. There are a spread of Cr(2)-Cr(3) bond distances ranging from 2.87-3.33 Å. In the third Cr site, Cr(3) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(2), and four equivalent Cr(3) atoms. All Cr(3)-Cr(3) bond lengths are 3.15 Å.