data_Ti5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Se
_chemical_formula_sum   'Ti5 Se1'
_cell_volume   99.16
_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  0.95  0.2  0.0  1.0
  Ti  Ti2  1  0.95  0.32  0.95  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.95  0.68  0.95  1.0
  Ti  Ti5  1  0.95  0.8  0.0  1.0
  Se  Se0  1  0.95  0.0  0.95  1.0

data_Ti5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.91
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Se
_chemical_formula_sum   'Ti5 Se1'
_cell_volume   99.16
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.2  -0.0  0.25  1.0
  Ti  Ti2  1  0.32  0.05  0.37  1.0
  Ti  Ti3  1  0.68  0.05  0.73  1.0
  Ti  Ti4  1  0.8  -0.0  0.85  1.0
  Se  Se5  1  0.0  0.05  0.05  1.0

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