data_BaTaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaRe2
_chemical_formula_sum   'Ba1 Ta1 Re2'
_cell_volume   79.15
_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
  Ta  Ta3  1  0.45  0.45  0.0  1.0
  Re  Re1  1  0.0  0.45  0.64  1.0
  Re  Re2  1  0.45  0.0  0.64  1.0

data_BaTaRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaRe2
_chemical_formula_sum   'Ba2 Ta2 Re4'
_cell_volume   158.29
_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
  Ta  Ta1  2  0.45  0.0  -0.0  1.0
  Re  Re2  4  0.23  0.23  0.64  1.0

Ba Ta Re Re
Ba Ta Re Re 0 3 - o - 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o o - 0 2 o o o 0 0 o o + 0 1 o o o 1 2 o o - 1 2 o o o 1 2 + o - 1 3 o o - 1 3 o o o 1 3 o + - 1 1 o o + 2 3 o o o 2 2 o o + 3 3 o o + 
BaTaRe2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 2-coordinate geometry to eight equivalent Re(1) atoms. There are a spread of Ba(1)-Re(1) bond distances ranging from 2.51-3.42 Å. Ta(1) is bonded in a 2-coordinate geometry to eight equivalent Re(1) atoms. There are a spread of Ta(1)-Re(1) bond distances ranging from 2.51-3.42 Å. Re(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ta(1) atoms.