data_BaCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Re
_chemical_formula_sum   'Ba1 Cu2 Re1'
_cell_volume   74.54
_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
  Cu  Cu1  1  0.0  0.51  0.48  1.0
  Cu  Cu2  1  0.51  0.0  0.48  1.0
  Re  Re3  1  0.51  0.51  0.0  1.0

data_BaCu2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCu2Re
_chemical_formula_sum   'Ba2 Cu4 Re2'
_cell_volume   149.08
_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
  Cu  Cu1  4  0.25  0.25  0.48  1.0
  Re  Re2  2  0.01  0.5  -0.0  1.0

Ba Cu Cu Re
Ba Cu Cu Re 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 o o + 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 1 1 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + 2 2 o o + 3 3 o o + 
BaReCu2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Re(1) and eight equivalent Cu(1) atoms. There are a spread of Ba(1)-Re(1) bond distances ranging from 3.48-3.62 Å. There are a spread of Ba(1)-Cu(1) bond distances ranging from 2.84-2.99 Å. Re(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), two equivalent Re(1), and eight equivalent Cu(1) atoms. Both Re(1)-Re(1) bond lengths are 2.96 Å. There are a spread of Re(1)-Cu(1) bond distances ranging from 2.84-2.99 Å. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Re(1) atoms.