data_ThOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThOs
_chemical_formula_sum   'Th2 Os2'
_cell_volume   121.74
_cell_formula_units_Z   2
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
  Th  Th2  1  0.21  0.28  0.27  1.0
  Th  Th3  1  0.0  0.56  0.68  1.0
  Os  Os0  1  0.21  0.28  0.59  1.0
  Os  Os1  1  0.0  0.56  0.01  1.0

data_ThOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThOs
_chemical_formula_sum   'Th2 Os2'
_cell_volume   121.74
_cell_formula_units_Z   2
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
  Th  Th0  1  -0.0  0.56  0.68  1.0
  Th  Th1  1  0.21  0.28  0.27  1.0
  Os  Os2  1  -0.0  0.56  0.01  1.0
  Os  Os3  1  0.21  0.28  0.59  1.0

Th Th Os Os
Th Th Os Os 0 3 o o o 0 2 o o o 1 2 o o o 1 3 o o + 
ThOs is Wurtzite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 4-coordinate geometry to one Os(1) and three equivalent Os(2) atoms. The Th(1)-Os(1) bond length is 2.31 Å. There are a spread of Th(1)-Os(2) bond distances ranging from 2.68-3.61 Å. In the second Th site, Th(2) is bonded to one Os(2) and three equivalent Os(1) atoms to form distorted corner-sharing ThOs4 tetrahedra. The Th(2)-Os(2) bond length is 2.31 Å. There are a spread of Th(2)-Os(1) bond distances ranging from 1.99-3.13 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form distorted corner-sharing OsTh4 tetrahedra. In the second Os site, Os(2) is bonded in a 4-coordinate geometry to one Th(2) and three equivalent Th(1) atoms.