data_BaCr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   8.03
_cell_angle_alpha   103.55
_cell_angle_beta   103.55
_cell_angle_gamma   40.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr5
_chemical_formula_sum   'Ba1 Cr5'
_cell_volume   109.07
_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  0.05  0.0  0.41  1.0
  Cr  Cr1  1  0.2  0.0  0.41  1.0
  Cr  Cr2  1  0.91  0.0  0.25  1.0
  Cr  Cr3  1  0.37  0.0  0.93  1.0
  Cr  Cr4  1  0.16  0.0  0.33  1.0
  Cr  Cr5  1  0.62  0.0  0.7  1.0

data_BaCr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.66
_cell_length_c   8.03
_cell_angle_alpha   103.55
_cell_angle_beta   90.0
_cell_angle_gamma   110.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr5
_chemical_formula_sum   'Ba1 Cr5'
_cell_volume   109.07
_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  0.95  0.59  1.0
  Cr  Cr1  1  0.0  0.09  0.75  1.0
  Cr  Cr2  1  0.0  0.38  0.3  1.0
  Cr  Cr3  1  0.0  0.63  0.07  1.0
  Cr  Cr4  1  0.0  0.8  0.59  1.0
  Cr  Cr5  1  0.0  0.84  0.67  1.0

Ba Cr Cr Cr Cr Cr
Ba Cr Cr Cr Cr Cr 0 1 o o o 0 2 - o o 0 5 o o o 1 4 o o o 1 5 o o o 2 4 + o o 3 5 o o o 
BaCr5 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), one Cr(4), and one Cr(5) atom. The Ba(1)-Cr(1) bond length is 0.72 Å. The Ba(1)-Cr(2) bond length is 1.31 Å. The Ba(1)-Cr(4) bond length is 0.92 Å. The Ba(1)-Cr(5) bond length is 3.40 Å. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted L-shaped geometry to one Ba(1), one Cr(4), and one Cr(5) atom. The Cr(1)-Cr(4) bond length is 0.58 Å. The Cr(1)-Cr(5) bond length is 2.69 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(3), and one Cr(4) atom. The Cr(2)-Cr(3) bond length is 3.15 Å. The Cr(2)-Cr(4) bond length is 1.19 Å. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to one Cr(2), one Cr(5), and two equivalent Cr(3) atoms. The Cr(3)-Cr(5) bond length is 2.43 Å. Both Cr(3)-Cr(3) bond lengths are 3.20 Å. In the fourth Cr site, Cr(4) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(1), and one Cr(2) atom. In the fifth Cr site, Cr(5) is bonded in a 5-coordinate geometry to one Ba(1), one Cr(1), one Cr(3), and two equivalent Cr(5) atoms. Both Cr(5)-Cr(5) bond lengths are 3.20 Å.