# generated using pymatgen
data_Ti4FeSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.02398632
_cell_length_b   7.11757626
_cell_length_c   8.57960869
_cell_angle_alpha   90.00000000
_cell_angle_beta   134.15955534
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4FeSe8
_chemical_formula_sum   'Ti8 Fe2 Se16'
_cell_volume   526.75783076
_cell_formula_units_Z   2
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  0.00000000  0.73837900  0.50000000  1
  Ti  Ti1  1  0.50000000  0.76162100  0.50000000  1
  Ti  Ti2  1  0.24645700  0.50000000  0.99048500  1
  Ti  Ti3  1  0.25354300  0.00000000  0.00951500  1
  Ti  Ti4  1  0.50000000  0.23837900  0.50000000  1
  Ti  Ti5  1  0.00000000  0.26162100  0.50000000  1
  Ti  Ti6  1  0.74645700  0.00000000  0.99048500  1
  Ti  Ti7  1  0.75354300  0.50000000  0.00951500  1
  Fe  Fe8  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe9  1  0.50000000  0.50000000  -0.00000000  1
  Se  Se10  1  0.95346900  0.50000000  0.66902000  1
  Se  Se11  1  0.54653100  0.00000000  0.33098000  1
  Se  Se12  1  0.79605000  0.74771100  0.83083000  1
  Se  Se13  1  0.70395000  0.75228900  0.16917000  1
  Se  Se14  1  0.70395000  0.24771100  0.16917000  1
  Se  Se15  1  0.79605000  0.25228900  0.83083000  1
  Se  Se16  1  0.95564300  0.00000000  0.66477800  1
  Se  Se17  1  0.54435700  0.50000000  0.33522200  1
  Se  Se18  1  0.45346900  0.00000000  0.66902000  1
  Se  Se19  1  0.04653100  0.50000000  0.33098000  1
  Se  Se20  1  0.29605000  0.24771100  0.83083000  1
  Se  Se21  1  0.20395000  0.25228900  0.16917000  1
  Se  Se22  1  0.20395000  0.74771100  0.16917000  1
  Se  Se23  1  0.29605000  0.75228900  0.83083000  1
  Se  Se24  1  0.45564300  0.50000000  0.66477800  1
  Se  Se25  1  0.04435700  0.00000000  0.33522200  1
