data_Zr2RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RhBr
_chemical_formula_sum   'Zr2 Rh1 Br1'
_cell_volume   87.49
_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  0.0  0.0  0.39  1.0
  Zr  Zr3  1  0.69  0.69  0.87  1.0
  Rh  Rh1  1  0.69  0.69  0.23  1.0
  Br  Br0  1  0.0  0.0  0.61  1.0

data_Zr2RhBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2RhBr
_chemical_formula_sum   'Zr4 Rh2 Br2'
_cell_volume   174.98
_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  0.0  0.0  0.39  1.0
  Zr  Zr1  2  0.19  0.5  0.87  1.0
  Rh  Rh2  2  0.19  0.5  0.23  1.0
  Br  Br3  2  0.0  0.0  0.61  1.0

Zr Zr Rh Br
Zr Zr Rh Br 0 2 - - o 0 3 o o o 1 3 + + o 1 2 o o + 
Zr2RhBr crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Rh(1) and one Br(1) atom. The Zr(1)-Rh(1) bond length is 1.90 Å. The Zr(1)-Br(1) bond length is 1.70 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Rh(1) and three equivalent Br(1) atoms. The Zr(2)-Rh(1) bond length is 2.73 Å. There is one shorter (2.48 Å) and two longer (3.25 Å) Zr(2)-Br(1) bond lengths. Rh(1) is bonded in a 1-coordinate geometry to one Zr(1) and one Zr(2) atom. Br(1) is bonded in a 2-coordinate geometry to one Zr(1) and three equivalent Zr(2) atoms.