data_Zr4ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4ReOs
_chemical_formula_sum   'Zr4 Re1 Os1'
_cell_volume   117.65
_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  0.86  0.86  0.92  1.0
  Zr  Zr3  1  0.86  0.92  0.86  1.0
  Zr  Zr4  1  0.92  0.86  0.86  1.0
  Zr  Zr5  1  0.92  0.92  0.92  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.83  0.83  0.83  1.0

data_Zr4ReOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   13.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4ReOs
_chemical_formula_sum   'Zr12 Re3 Os3'
_cell_volume   352.96
_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  9  0.02  0.04  0.12  1.0
  Zr  Zr1  3  0.0  0.0  0.08  1.0
  Re  Re2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.17  1.0

Zr Zr Zr Zr Re Os
Zr Zr Zr Zr Re Os 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 3 4 + + + 
Zr(Re)Zr3Os is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Zr(Re) clusters and three Zr3Os clusters. In each Zr(Re) cluster, Zr(2) is bonded in a single-bond geometry to one Re(1) atom. The Zr(2)-Re(1) bond length is 1.11 Å. Re(1) is bonded in a single-bond geometry to one Zr(2) atom. In each Zr3Os cluster, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Os(1) atom. Both Zr(1)-Zr(1) bond lengths are 0.31 Å. The Zr(1)-Os(1) bond length is 0.64 Å. Os(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms.