data_Ti2MnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnGe
_chemical_formula_sum   'Ti2 Mn1 Ge1'
_cell_volume   65.53
_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  0.8  0.8  0.8  1.0
  Ti  Ti3  1  0.6  0.6  0.6  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.2  0.2  0.2  1.0

data_Ti2MnGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2MnGe
_chemical_formula_sum   'Ti6 Mn3 Ge3'
_cell_volume   196.58
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.2  1.0
  Ti  Ti1  3  0.0  0.0  0.4  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.8  1.0

Ti Ti Mn Ge
Ti Ti Mn Ge 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 2 + + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 - o o 2 3 o - o 
Ti2MnGe crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), one Mn(1), and three equivalent Ge(1) atoms. The Ti(1)-Ti(2) bond length is 2.22 Å. The Ti(1)-Mn(1) bond length is 2.22 Å. All Ti(1)-Ge(1) bond lengths are 2.72 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Ge(1) atoms. All Ti(2)-Ge(1) bond lengths are 2.72 Å. Mn(1) is bonded in a 1-coordinate geometry to one Ti(1) and four equivalent Ge(1) atoms. There is one shorter (2.22 Å) and three longer (3.00 Å) Mn(1)-Ge(1) bond lengths. Ge(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and four equivalent Mn(1) atoms.