data_BaCr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   18.48
_cell_angle_beta   18.48
_cell_angle_gamma   18.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Re
_chemical_formula_sum   'Ba1 Cr2 Re1'
_cell_volume   76.94
_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  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.44  1.0
  Cr  Cr2  1  0.0  0.0  0.77  1.0
  Re  Re3  1  0.0  0.0  0.11  1.0

data_BaCr2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCr2Re
_chemical_formula_sum   'Ba2 Cr4 Re2'
_cell_volume   153.88
_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  0.0  1.0
  Cr  Cr1  2  -0.0  0.0  0.56  1.0
  Cr  Cr2  2  0.0  0.0  0.23  1.0
  Re  Re3  2  0.0  0.0  0.89  1.0

Ba Cr Cr Re
BaCr2Re crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted single-bond geometry to one Cr(2) and one Re(1) atom. The Ba(1)-Cr(2) bond length is 2.19 Å. The Ba(1)-Re(1) bond length is 1.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Cr(2), six equivalent Cr(1), and one Re(1) atom to form a mixture of distorted edge and corner-sharing CrCr7Re hexagonal bipyramids. The Cr(1)-Cr(2) bond length is 3.13 Å. All Cr(1)-Cr(1) bond lengths are 3.07 Å. The Cr(1)-Re(1) bond length is 3.22 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Ba(1) and one Cr(1) atom. Re(1) is bonded in a single-bond geometry to one Ba(1) and one Cr(1) atom.