# generated using pymatgen
data_Nb3FeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05617685
_cell_length_b   6.05617685
_cell_length_c   12.64023519
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3FeSe6
_chemical_formula_sum   'Nb6 Fe2 Se12'
_cell_volume   401.49753562
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.50000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1
  Nb  Nb2  1  0.33333300  0.66666700  0.00108100  1
  Nb  Nb3  1  0.66666700  0.33333300  0.99891900  1
  Nb  Nb4  1  0.66666700  0.33333300  0.50108100  1
  Nb  Nb5  1  0.33333300  0.66666700  0.49891900  1
  Fe  Fe6  1  0.33333300  0.66666700  0.25000000  1
  Fe  Fe7  1  0.66666700  0.33333300  0.75000000  1
  Se  Se8  1  0.33295100  0.32911600  0.36679500  1
  Se  Se9  1  0.67088400  0.00383500  0.36679500  1
  Se  Se10  1  0.99616500  0.66704900  0.36679500  1
  Se  Se11  1  0.32911600  0.33295100  0.63320500  1
  Se  Se12  1  0.00383500  0.67088400  0.63320500  1
  Se  Se13  1  0.66704900  0.99616500  0.63320500  1
  Se  Se14  1  0.66704900  0.67088400  0.86679500  1
  Se  Se15  1  0.32911600  0.99616500  0.86679500  1
  Se  Se16  1  0.00383500  0.33295100  0.86679500  1
  Se  Se17  1  0.67088400  0.66704900  0.13320500  1
  Se  Se18  1  0.99616500  0.32911600  0.13320500  1
  Se  Se19  1  0.33295100  0.00383500  0.13320500  1
