data_Ti2GeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.0
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   91.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeCl
_chemical_formula_sum   'Ti2 Ge1 Cl1'
_cell_volume   72.81
_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
  Ti  Ti2  1  0.9  0.5  0.84  1.0
  Ti  Ti3  1  0.46  0.5  0.06  1.0
  Ge  Ge1  1  0.68  0.0  0.45  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2GeCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   3.0
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   91.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2GeCl
_chemical_formula_sum   'Ti2 Ge1 Cl1'
_cell_volume   72.81
_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
  Ti  Ti0  1  0.46  0.5  0.06  1.0
  Ti  Ti1  1  0.9  0.5  0.84  1.0
  Ge  Ge2  1  0.68  0.0  0.45  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Ti Ge Cl
Ti Ti Ge Cl 0 1 o o + 0 1 + o + 0 3 + o + 0 3 + + + 0 2 o + o 0 2 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o + o 1 2 o o o 2 2 + o o 2 2 o + o 2 3 + o o 
Ti2GeCl crystallizes in the monoclinic Pm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a water-like geometry to two equivalent Ge(1) and two equivalent Cl(1) atoms. Both Ti(1)-Ge(1) bond lengths are 3.16 Å. Both Ti(1)-Cl(1) bond lengths are 1.88 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to two equivalent Ge(1) and four equivalent Cl(1) atoms. Both Ti(2)-Ge(1) bond lengths are 3.16 Å. There are two shorter (2.25 Å) and two longer (2.45 Å) Ti(2)-Cl(1) bond lengths. Ge(1) is bonded in a hexagonal planar geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 3.00 Å. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent Ti(2) atoms.