data_Zr4MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4MoOs
_chemical_formula_sum   'Zr4 Mo1 Os1'
_cell_volume   119.86
_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  0.94  0.94  0.89  1.0
  Zr  Zr3  1  0.94  0.89  0.94  1.0
  Zr  Zr4  1  0.89  0.94  0.94  1.0
  Zr  Zr5  1  0.89  0.89  0.89  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.96  0.96  0.96  1.0

data_Zr4MoOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   13.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4MoOs
_chemical_formula_sum   'Zr12 Mo3 Os3'
_cell_volume   359.57
_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  0.03  0.02  0.08  1.0
  Zr  Zr1  3  0.0  0.0  0.11  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.04  1.0

Zr Zr Zr Zr Mo Os
Zr Zr Zr Zr Mo Os 0 1 o o o 0 2 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 4 5 - - - 
Zr4MoOs is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Zr4MoOs clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Os(1) atom. The Zr(1)-Zr(2) bond length is 0.46 Å. Both Zr(1)-Zr(1) bond lengths are 0.26 Å. The Zr(1)-Os(1) bond length is 0.50 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. Mo(1) is bonded in a single-bond geometry to one Os(1) atom. The Mo(1)-Os(1) bond length is 0.59 Å. Os(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr(1) and one Mo(1) atom.