data_BaTc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Os
_chemical_formula_sum   'Ba1 Tc2 Os1'
_cell_volume   77.07
_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
  Ba  Ba0  1  0.0  0.0  0.34  1.0
  Tc  Tc2  1  0.0  0.0  0.55  1.0
  Tc  Tc3  1  0.5  0.5  0.59  1.0
  Os  Os1  1  0.5  0.5  0.97  1.0

data_BaTc2Os
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   BaTc2Os
_chemical_formula_sum   'Ba1 Tc2 Os1'
_cell_volume   77.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ba  Ba0  1  0.0  0.0  0.34  1.0
  Tc  Tc1  1  0.0  0.0  0.55  1.0
  Tc  Tc2  1  0.5  0.5  0.59  1.0
  Os  Os3  1  0.5  0.5  0.97  1.0

Ba Tc Tc Os
Ba Tc Tc Os 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o o 3 3 + o o 3 3 o + o 
BaTc2Os crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Tc(1) and four equivalent Os(1) atoms. The Ba(1)-Tc(1) bond length is 1.80 Å. There are three shorter (3.83 Å) and one longer (3.84 Å) Ba(1)-Os(1) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Ba(1) and four equivalent Tc(2) atoms. There is one shorter (2.14 Å) and three longer (2.15 Å) Tc(1)-Tc(2) bond lengths. In the second Tc site, Tc(2) is bonded in a 5-coordinate geometry to four equivalent Tc(1) and one Os(1) atom. The Tc(2)-Os(1) bond length is 3.25 Å. Os(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Tc(2), and four equivalent Os(1) atoms. All Os(1)-Os(1) bond lengths are 3.00 Å.