data_Ba2CrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrRe
_chemical_formula_sum   'Ba2 Cr1 Re1'
_cell_volume   100.82
_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  0.53  0.53  0.07  1.0
  Ba  Ba1  1  0.53  0.53  0.7  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.38  1.0

data_Ba2CrRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CrRe
_chemical_formula_sum   'Ba4 Cr2 Re2'
_cell_volume   201.63
_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  0.03  0.5  0.07  1.0
  Ba  Ba1  2  0.03  0.5  0.7  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.0  0.0  0.38  1.0

Ba Ba Cr Re
Ba Ba Cr Re 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 1 1 + o o 1 1 o + o 3 3 + o o 3 3 o + o 
Ba2CrRe crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent Cr(1) and four equivalent Re(1) atoms. There are a spread of Ba(1)-Cr(1) bond distances ranging from 2.18-2.42 Å. There are a spread of Ba(1)-Re(1) bond distances ranging from 3.93-4.07 Å. In the second Ba site, Ba(2) is bonded to four equivalent Ba(2), four equivalent Cr(1), and four equivalent Re(1) atoms to form distorted BaBa4Cr4Re4 cuboctahedra that share corners with four equivalent Ba(2)Ba4Cr4Re4 cuboctahedra, edges with eight equivalent Re(1)Ba8Re4 cuboctahedra, faces with four equivalent Re(1)Ba8Re4 cuboctahedra, and faces with eight equivalent Ba(2)Ba4Cr4Re4 cuboctahedra. All Ba(2)-Ba(2) bond lengths are 3.06 Å. There are a spread of Ba(2)-Cr(1) bond distances ranging from 3.85-3.99 Å. There are a spread of Ba(2)-Re(1) bond distances ranging from 3.93-4.07 Å. Cr(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. Re(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Re(1) atoms to form ReBa8Re4 cuboctahedra that share corners with four equivalent Re(1)Ba8Re4 cuboctahedra, edges with eight equivalent Ba(2)Ba4Cr4Re4 cuboctahedra, faces with four equivalent Ba(2)Ba4Cr4Re4 cuboctahedra, and faces with eight equivalent Re(1)Ba8Re4 cuboctahedra. All Re(1)-Re(1) bond lengths are 3.06 Å.