data_TiMnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   139.65
_cell_angle_beta   139.65
_cell_angle_gamma   58.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnGe
_chemical_formula_sum   'Ti1 Mn1 Ge1'
_cell_volume   42.72
_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  0.0  0.0  0.48  1.0
  Mn  Mn1  1  0.0  0.0  0.75  1.0
  Ge  Ge0  1  0.0  0.0  0.13  1.0

data_TiMnGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   119.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMnGe
_chemical_formula_sum   'Ti2 Mn2 Ge2'
_cell_volume   85.44
_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+1/2, y+1/2, z'
  4  '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
  Ti  Ti0  2  0.0  0.0  0.52  1.0
  Mn  Mn1  2  0.0  0.0  0.25  1.0
  Ge  Ge2  2  0.0  0.0  0.87  1.0

Ti Mn Ge
Ti Mn Ge 0 1 o o o 0 2 o o o 1 2 o o + 