data_Ti5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Se
_chemical_formula_sum   'Ti5 Se1'
_cell_volume   100.61
_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  Ti1  1  0.0  0.0  0.95  1.0
  Ti  Ti2  1  0.0  0.0  0.75  1.0
  Ti  Ti3  1  0.7  0.7  0.42  1.0
  Ti  Ti4  1  0.7  0.7  0.28  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.7  0.7  0.35  1.0

data_Ti5Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti5Se
_chemical_formula_sum   'Ti10 Se2'
_cell_volume   201.22
_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  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.75  1.0
  Ti  Ti2  2  0.0  0.0  0.95  1.0
  Ti  Ti3  2  0.2  0.5  0.28  1.0
  Ti  Ti4  2  0.2  0.5  0.42  1.0
  Se  Se5  2  0.2  0.5  0.35  1.0

Ti Ti Ti Ti Ti Se
Ti Ti Ti Ti Ti Se 0 4 o o + 0 1 o o o 2 5 o o o 3 5 o o o 