data_TiGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.39
_cell_length_c   3.27
_cell_angle_alpha   72.68
_cell_angle_beta   72.05
_cell_angle_gamma   35.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeSe
_chemical_formula_sum   'Ti1 Ge1 Se1'
_cell_volume   52.15
_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  0.29  0.33  0.09  1.0
  Ge  Ge0  1  0.29  0.33  0.62  1.0
  Se  Se1  1  0.29  0.33  0.79  1.0

data_TiGeSe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.27
_cell_length_b   9.75
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   TiGeSe
_chemical_formula_sum   'Ti2 Ge2 Se2'
_cell_volume   104.32
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.62  1.0
  Ge  Ge1  2  0.0  0.0  0.09  1.0
  Se  Se2  2  0.0  0.0  0.92  1.0

Ti Ge Se