data_ZrTa4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa4Os
_chemical_formula_sum   'Zr1 Ta4 Os1'
_cell_volume   113.06
_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  Zr5  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.88  0.88  0.8  1.0
  Ta  Ta2  1  0.88  0.8  0.88  1.0
  Ta  Ta3  1  0.8  0.88  0.88  1.0
  Ta  Ta4  1  0.8  0.8  0.8  1.0
  Os  Os0  1  0.92  0.92  0.92  1.0

data_ZrTa4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTa4Os
_chemical_formula_sum   'Zr3 Ta12 Os3'
_cell_volume   339.17
_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  0.0  1.0
  Ta  Ta1  9  0.05  0.03  0.15  1.0
  Ta  Ta2  3  0.0  0.0  0.2  1.0
  Os  Os3  3  0.0  0.0  0.08  1.0

Zr Ta Ta Ta Ta Os
Zr Ta Ta Ta Ta Os 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ZrTa4Os crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to three equivalent Ta(2) and one Os(1) atom. All Zr(1)-Ta(2) bond lengths are 3.58 Å. The Zr(1)-Os(1) bond length is 1.08 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Os(1) atom. The Ta(1)-Ta(2) bond length is 0.77 Å. Both Ta(1)-Ta(1) bond lengths are 0.44 Å. The Ta(1)-Os(1) bond length is 0.93 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Ta(1) atoms. Os(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Ta(1) atoms.