data_NaTi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   16.1
_cell_angle_beta   16.1
_cell_angle_gamma   16.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Ge
_chemical_formula_sum   'Na1 Ti2 Ge1'
_cell_volume   76.97
_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  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.63  1.0
  Ti  Ti3  1  0.0  0.0  0.37  1.0
  Ge  Ge0  1  0.0  0.0  0.5  1.0

data_NaTi2Ge
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NaTi2Ge
_chemical_formula_sum   'Na2 Ti4 Ge2'
_cell_volume   153.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.0  0.0  0.37  1.0
  Ge  Ge2  2  0.0  0.0  0.5  1.0

Na Ti Ti Ge
NaTi2Ge crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six Na(1,1); one Ti(1); and one Ti(2) atom to form a mixture of edge and corner-sharing NaNa6Ti2 hexagonal bipyramids. All Na(1)-Na(1,1) bond lengths are 2.93 Å. The Na(1)-Ti(1) bond length is 3.86 Å. The Na(1)-Ti(2) bond length is 3.92 Å. In the second Na site, Na(1) is bonded to six Na(1,1); one Ti(1); and one Ti(2) atom to form a mixture of edge and corner-sharing NaNa6Ti2 hexagonal bipyramids. Both Na(1)-Na(1) bond lengths are 2.93 Å. The Na(1)-Ti(1) bond length is 3.86 Å. The Na(1)-Ti(2) bond length is 3.92 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Na(1) and one Ge(1) atom. The Ti(1)-Ge(1) bond length is 1.34 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Na(1) and one Ge(1) atom. The Ti(2)-Ge(1) bond length is 1.34 Å. Ge(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom.