data_Zr2RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RhBr
_chemical_formula_sum   'Zr2 Rh1 Br1'
_cell_volume   80.21
_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  0.42  0.42  0.42  1.0
  Zr  Zr3  1  0.13  0.13  0.13  1.0
  Rh  Rh1  1  0.71  0.71  0.71  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2RhBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2RhBr
_chemical_formula_sum   'Zr6 Rh3 Br3'
_cell_volume   240.62
_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  0.58  1.0
  Zr  Zr1  3  0.0  0.0  0.87  1.0
  Rh  Rh2  3  0.0  0.0  0.29  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Zr Zr Rh Br
Zr2RhBr crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to four equivalent Rh(1) and three equivalent Br(1) atoms. There are three shorter (2.84 Å) and one longer (3.42 Å) Zr(1)-Rh(1) bond length. All Zr(1)-Br(1) bond lengths are 2.99 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to three equivalent Rh(1) and one Br(1) atom. All Zr(2)-Rh(1) bond lengths are 2.99 Å. The Zr(2)-Br(1) bond length is 1.59 Å. Rh(1) is bonded in a 10-coordinate geometry to three equivalent Zr(2), four equivalent Zr(1), and three equivalent Br(1) atoms. All Rh(1)-Br(1) bond lengths are 2.84 Å. Br(1) is bonded in a single-bond geometry to one Zr(2), three equivalent Zr(1), and three equivalent Rh(1) atoms.