data_SrTi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Ge
_chemical_formula_sum   'Sr1 Ti2 Ge1'
_cell_volume   85.52
_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
  Sr  Sr1  1  0.08  0.0  0.0  1.0
  Ti  Ti2  1  0.54  0.67  0.49  1.0
  Ti  Ti3  1  0.54  0.33  0.49  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_SrTi2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.58
_cell_length_b   2.99
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   113.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTi2Ge
_chemical_formula_sum   'Sr1 Ti2 Ge1'
_cell_volume   85.52
_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
  Sr  Sr0  1  0.08  0.0  0.0  1.0
  Ti  Ti1  1  0.54  0.5  0.33  1.0
  Ti  Ti2  1  0.54  0.5  0.67  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Sr Ti Ti Ge
Sr Ti Ti Ge 0 3 o o o 1 2 o o o 