data_TaOs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs2Cl
_chemical_formula_sum   'Ta1 Os2 Cl1'
_cell_volume   63.67
_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  Ta3  1  0.96  0.0  0.0  1.0
  Os  Os1  1  0.48  0.8  0.49  1.0
  Os  Os2  1  0.48  0.2  0.49  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TaOs2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.66
_cell_length_b   2.99
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaOs2Cl
_chemical_formula_sum   'Ta1 Os2 Cl1'
_cell_volume   63.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ta0  1  0.96  0.0  0.0  1.0
  Os  Os1  1  0.48  0.5  0.2  1.0
  Os  Os2  1  0.48  0.5  0.8  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ta Os Os Cl
Ta Os Os Cl 0 3 + o o 1 2 o + o 
TaOs2Cl crystallizes in the triclinic P1 space group. Ta(1) is bonded in a single-bond geometry to two equivalent Os(1), two equivalent Os(2), and one Cl(1) atom. There is one shorter (2.71 Å) and one longer (2.72 Å) Ta(1)-Os(1) bond length. There is one shorter (2.99 Å) and one longer (3.01 Å) Ta(1)-Os(2) bond length. The Ta(1)-Cl(1) bond length is 0.17 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Os(1), two equivalent Os(2), and two equivalent Cl(1) atoms. Both Os(1)-Os(1) bond lengths are 2.99 Å. There is one shorter (1.90 Å) and one longer (2.76 Å) Os(1)-Os(2) bond length. There is one shorter (2.99 Å) and one longer (3.01 Å) Os(1)-Cl(1) bond length. In the second Os site, Os(2) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Os(1), two equivalent Os(2), and two equivalent Cl(1) atoms. Both Os(2)-Os(2) bond lengths are 2.99 Å. There is one shorter (2.71 Å) and one longer (2.72 Å) Os(2)-Cl(1) bond length. Cl(1) is bonded in a single-bond geometry to one Ta(1), two equivalent Os(1), and two equivalent Os(2) atoms.