data_BaYRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYRe2
_chemical_formula_sum   'Ba1 Y1 Re2'
_cell_volume   86.46
_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  0.75  0.75  0.75  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.51  0.51  0.51  1.0
  Re  Re2  1  0.26  0.26  0.26  1.0

data_BaYRe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYRe2
_chemical_formula_sum   'Ba3 Y3 Re6'
_cell_volume   259.37
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.25  1.0
  Y  Y1  3  0.0  0.0  -0.0  1.0
  Re  Re2  3  0.0  0.0  0.49  1.0
  Re  Re3  3  0.0  0.0  0.74  1.0

Ba Y Re Re
Ba Y Re Re 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
BaYRe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Y(1), four equivalent Re(1), and six equivalent Re(2) atoms. There is one shorter (2.98 Å) and three longer (3.06 Å) Ba(1)-Y(1) bond lengths. There is one shorter (2.98 Å) and three longer (3.06 Å) Ba(1)-Re(1) bond lengths. There are three shorter (3.44 Å) and three longer (3.58 Å) Ba(1)-Re(2) bond lengths. Y(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Re(2) atoms. There are three shorter (2.99 Å) and one longer (3.21 Å) Y(1)-Re(2) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Ba(1) and four equivalent Re(2) atoms to form distorted edge-sharing ReBa4Re4 tetrahedra. There is one shorter (2.98 Å) and three longer (3.06 Å) Re(1)-Re(2) bond lengths. In the second Re site, Re(2) is bonded in a 14-coordinate geometry to six equivalent Ba(1), four equivalent Y(1), and four equivalent Re(1) atoms.