data_Na2TaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaHg
_chemical_formula_sum   'Na2 Ta1 Hg1'
_cell_volume   92.41
_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
  Na  Na1  1  0.51  0.25  0.39  1.0
  Na  Na2  1  0.51  0.75  0.39  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.03  0.0  0.0  1.0

data_Na2TaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   6.05
_cell_length_c   6.27
_cell_angle_alpha   118.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaHg
_chemical_formula_sum   'Na2 Ta1 Hg1'
_cell_volume   92.41
_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
  Na  Na0  1  0.39  0.25  0.77  1.0
  Na  Na1  1  0.39  0.75  0.26  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.03  1.0

Na Na Ta Hg
Na2TaHg crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Hg(1) atoms. Both Na(1)-Na(1) bond lengths are 2.78 Å. There is one shorter (3.09 Å) and one longer (3.18 Å) Na(1)-Na(2) bond length. There is one shorter (2.80 Å) and one longer (3.09 Å) Na(1)-Hg(1) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Ta(1) atoms. Both Na(2)-Na(2) bond lengths are 2.78 Å. There is one shorter (2.80 Å) and one longer (3.09 Å) Na(2)-Ta(1) bond length. Ta(1) is bonded in a single-bond geometry to two equivalent Na(2) and one Hg(1) atom. The Ta(1)-Hg(1) bond length is 0.16 Å. Hg(1) is bonded in a single-bond geometry to two equivalent Na(1) and one Ta(1) atom.