# generated using pymatgen
data_Ti2FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18990282
_cell_length_b   7.18990282
_cell_length_c   12.14029115
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeSe4
_chemical_formula_sum   'Ti8 Fe4 Se16'
_cell_volume   543.50779197
_cell_formula_units_Z   4
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  0.98228100  0.49114000  0.75212900  1
  Ti  Ti1  1  0.50886000  0.01771900  0.75212900  1
  Ti  Ti2  1  0.50886000  0.49114000  0.75212900  1
  Ti  Ti3  1  0.01771900  0.50886000  0.24787100  1
  Ti  Ti4  1  0.49114000  0.98228100  0.24787100  1
  Ti  Ti5  1  0.49114000  0.50886000  0.24787100  1
  Ti  Ti6  1  0.00000000  0.00000000  0.75021100  1
  Ti  Ti7  1  0.00000000  0.00000000  0.24978900  1
  Fe  Fe8  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe9  1  0.50000000  0.00000000  0.50000000  1
  Fe  Fe10  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe11  1  0.00000000  0.50000000  0.50000000  1
  Se  Se12  1  0.66666700  0.33333300  0.37359300  1
  Se  Se13  1  0.33333300  0.66666700  0.62640700  1
  Se  Se14  1  0.66666700  0.33333300  0.88401500  1
  Se  Se15  1  0.33333300  0.66666700  0.11598500  1
  Se  Se16  1  0.33421300  0.16710600  0.12354500  1
  Se  Se17  1  0.83289400  0.66578700  0.12354500  1
  Se  Se18  1  0.83289400  0.16710600  0.12354500  1
  Se  Se19  1  0.66578700  0.83289400  0.87645500  1
  Se  Se20  1  0.16710600  0.33421300  0.87645500  1
  Se  Se21  1  0.16710600  0.83289400  0.87645500  1
  Se  Se22  1  0.33027800  0.16513900  0.61797100  1
  Se  Se23  1  0.83486100  0.66972200  0.61797100  1
  Se  Se24  1  0.83486100  0.16513900  0.61797100  1
  Se  Se25  1  0.66972200  0.83486100  0.38202900  1
  Se  Se26  1  0.16513900  0.33027800  0.38202900  1
  Se  Se27  1  0.16513900  0.83486100  0.38202900  1
