data_Ti2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   36.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeSe
_chemical_formula_sum   'Ti2 Ge1 Se1'
_cell_volume   71.67
_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  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.68  1.0
  Ge  Ge0  1  0.0  0.0  0.6  1.0
  Se  Se1  1  0.8  0.0  0.28  1.0

data_Ti2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.65
_cell_length_c   5.75
_cell_angle_alpha   108.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeSe
_chemical_formula_sum   'Ti2 Ge1 Se1'
_cell_volume   71.67
_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  Ti0  1  0.0  0.68  0.68  1.0
  Ti  Ti1  1  0.2  0.71  0.71  1.0
  Ge  Ge2  1  0.0  0.6  0.6  1.0
  Se  Se3  1  0.2  0.28  0.28  1.0

Ti Ti Ge Se
Ti Ti Ge Se 0 1 + o o 0 3 o o o 1 2 o o o 1 3 - o o 2 3 - o o 