data_Ta5Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Os
_chemical_formula_sum   'Ta5 Os1'
_cell_volume   108.82
_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
  Ta  Ta1  1  0.84  0.74  0.74  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.74  0.84  0.74  1.0
  Ta  Ta4  1  0.74  0.74  0.84  1.0
  Ta  Ta5  1  0.84  0.84  0.84  1.0
  Os  Os0  1  0.68  0.68  0.68  1.0

data_Ta5Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta5Os
_chemical_formula_sum   'Ta15 Os3'
_cell_volume   326.47
_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
  Ta  Ta0  9  0.04  0.07  0.23  1.0
  Ta  Ta1  3  0.0  0.0  0.0  1.0
  Ta  Ta2  3  0.0  0.0  0.16  1.0
  Os  Os3  3  0.0  0.0  0.32  1.0

Ta Ta Ta Ta Ta Os
Ta5Os crystallizes in the trigonal R3m space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(3), two equivalent Ta(1), and one Os(1) atom. The Ta(1)-Ta(3) bond length is 0.98 Å. Both Ta(1)-Ta(1) bond lengths are 0.56 Å. The Ta(1)-Os(1) bond length is 1.20 Å. In the second Ta site, Ta(2) is bonded to one Ta(3) and three equivalent Os(1) atoms to form corner-sharing TaTaOs3 trigonal pyramids. The Ta(2)-Ta(3) bond length is 2.07 Å. All Ta(2)-Os(1) bond lengths are 3.10 Å. In the third Ta site, Ta(3) is bonded in a 4-coordinate geometry to one Ta(2) and three equivalent Ta(1) atoms. Os(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) and three equivalent Ta(2) atoms.