data_NaTiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.44
_cell_angle_alpha   94.43
_cell_angle_beta   94.43
_cell_angle_gamma   31.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiTc2
_chemical_formula_sum   'Na1 Ti1 Tc2'
_cell_volume   64.47
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.4  0.0  0.71  1.0
  Tc  Tc1  1  0.94  0.0  0.02  1.0
  Tc  Tc2  1  0.86  0.0  0.4  1.0

data_NaTiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.8
_cell_length_c   5.44
_cell_angle_alpha   94.43
_cell_angle_beta   90.0
_cell_angle_gamma   105.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiTc2
_chemical_formula_sum   'Na1 Ti1 Tc2'
_cell_volume   64.47
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.6  0.29  1.0
  Tc  Tc2  1  0.0  0.06  0.98  1.0
  Tc  Tc3  1  0.0  0.14  0.6  1.0

Na Ti Tc Tc
NaTiTc2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Ti(1), one Tc(1), and one Tc(2) atom. The Na(1)-Ti(1) bond length is 2.58 Å. The Na(1)-Tc(1) bond length is 0.31 Å. The Na(1)-Tc(2) bond length is 3.26 Å. Ti(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ti(1), one Tc(1), and two equivalent Tc(2) atoms. Both Ti(1)-Ti(1) bond lengths are 2.57 Å. The Ti(1)-Tc(1) bond length is 2.97 Å. There is one shorter (2.88 Å) and one longer (2.97 Å) Ti(1)-Tc(2) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Na(1), one Ti(1), and one Tc(2) atom. The Tc(1)-Tc(2) bond length is 2.14 Å. In the second Tc site, Tc(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ti(1), one Tc(1), and two equivalent Tc(2) atoms. Both Tc(2)-Tc(2) bond lengths are 2.57 Å.