data_Zr2TaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaRe
_chemical_formula_sum   'Zr2 Ta1 Re1'
_cell_volume   77.35
_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
  Zr  Zr2  1  0.65  0.65  0.92  1.0
  Zr  Zr3  1  0.65  0.65  0.18  1.0
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.55  1.0

data_Zr2TaRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TaRe
_chemical_formula_sum   'Zr4 Ta2 Re2'
_cell_volume   154.71
_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
  Zr  Zr0  2  0.15  0.5  0.18  1.0
  Zr  Zr1  2  0.15  0.5  0.92  1.0
  Ta  Ta2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.0  0.0  0.55  1.0

Zr Zr Ta Re
Zr Zr Ta Re 0 2 + + + 0 1 o o + 0 3 + + o 0 3 + o o 0 3 o + o 1 2 + + o 1 3 + + o 1 3 + o o 1 3 o + o 2 3 o o - 3 3 + o o 3 3 o + o 
Zr2TaRe crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2), one Ta(1), and three equivalent Re(1) atoms. The Zr(1)-Zr(2) bond length is 1.84 Å. The Zr(1)-Ta(1) bond length is 1.72 Å. There is one shorter (3.10 Å) and two longer (3.59 Å) Zr(1)-Re(1) bond lengths. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(1), one Ta(1), and three equivalent Re(1) atoms. The Zr(2)-Ta(1) bond length is 2.09 Å. There is one shorter (3.10 Å) and two longer (3.59 Å) Zr(2)-Re(1) bond lengths. Ta(1) is bonded in a 1-coordinate geometry to one Zr(1), one Zr(2), and one Re(1) atom. The Ta(1)-Re(1) bond length is 3.17 Å. Re(1) is bonded in a 11-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), one Ta(1), and four equivalent Re(1) atoms. All Re(1)-Re(1) bond lengths are 3.30 Å.