data_ZrTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Br
_chemical_formula_sum   'Zr1 Ta2 Br1'
_cell_volume   78.66
_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  Zr3  1  0.4  0.4  0.4  1.0
  Ta  Ta1  1  0.1  0.1  0.1  1.0
  Ta  Ta2  1  0.7  0.7  0.7  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrTa2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTa2Br
_chemical_formula_sum   'Zr3 Ta6 Br3'
_cell_volume   235.99
_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
  Zr  Zr0  3  0.0  0.0  0.6  1.0
  Ta  Ta1  3  0.0  0.0  0.3  1.0
  Ta  Ta2  3  0.0  0.0  0.9  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Zr Ta Ta Br
Zr Ta Ta Br 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
ZrTa2Br crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Ta(1), four equivalent Ta(2), and three equivalent Br(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) Zr(1)-Ta(1) bond length. There are three shorter (2.81 Å) and one longer (3.53 Å) Zr(1)-Ta(2) bond length. All Zr(1)-Br(1) bond lengths are 2.89 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to four equivalent Zr(1), three equivalent Ta(2), and one Br(1) atom. All Ta(1)-Ta(2) bond lengths are 2.89 Å. The Ta(1)-Br(1) bond length is 1.19 Å. In the second Ta site, Ta(2) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent Ta(1), and four equivalent Br(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) Ta(2)-Br(1) bond length. Br(1) is bonded in a single-bond geometry to three equivalent Zr(1), one Ta(1), and four equivalent Ta(2) atoms.