data_BaRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Mo
_chemical_formula_sum   'Ba1 Re2 Mo1'
_cell_volume   85.39
_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  0.61  0.61  0.05  1.0
  Re  Re2  1  0.61  0.61  0.04  1.0
  Re  Re3  1  0.0  0.0  0.38  1.0
  Mo  Mo1  1  0.0  0.0  0.83  1.0

data_BaRe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRe2Mo
_chemical_formula_sum   'Ba2 Re4 Mo2'
_cell_volume   170.77
_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  0.11  0.5  0.05  1.0
  Re  Re1  2  0.0  0.0  0.38  1.0
  Re  Re2  2  0.11  0.5  0.04  1.0
  Mo  Mo3  2  0.0  0.0  0.83  1.0

Ba Re Re Mo
BaMoRe2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Re(1) and four equivalent Re(2) atoms. The Ba(1)-Re(1) bond length is 0.10 Å. There are a spread of Ba(1)-Re(2) bond distances ranging from 3.26-3.92 Å. Mo(1) is bonded in a 1-coordinate geometry to one Re(1) and one Re(2) atom. The Mo(1)-Re(1) bond length is 2.43 Å. The Mo(1)-Re(2) bond length is 3.70 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to one Ba(1) and one Mo(1) atom. In the second Re site, Re(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Mo(1), and four equivalent Re(2) atoms. All Re(2)-Re(2) bond lengths are 3.23 Å.