# generated using pymatgen
data_Nb3IrSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98364594
_cell_length_b   6.98364594
_cell_length_c   14.45599011
_cell_angle_alpha   68.69201345
_cell_angle_beta   68.69201345
_cell_angle_gamma   60.32575344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3IrSe8
_chemical_formula_sum   'Nb6 Ir2 Se16'
_cell_volume   555.84477193
_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  0.90753733  0.62705830  0.74870774  1.0
  Nb  Nb1  1  0.62705830  0.90753733  0.24870774  1.0
  Nb  Nb2  1  0.89485909  0.10514091  0.75000000  1.0
  Nb  Nb3  1  0.37294170  0.09246267  0.75129226  1.0
  Nb  Nb4  1  0.09246267  0.37294170  0.25129226  1.0
  Nb  Nb5  1  0.10514091  0.89485909  0.25000000  1.0
  Ir  Ir6  1  0.67129144  0.32870856  0.25000000  1.0
  Ir  Ir7  1  0.32870856  0.67129144  0.75000000  1.0
  Se  Se8  1  0.10151516  0.87144249  0.61279555  1.0
  Se  Se9  1  0.42409995  0.62712604  0.35519326  1.0
  Se  Se10  1  0.11837793  0.34474851  0.62396812  1.0
  Se  Se11  1  0.57590005  0.37287396  0.64480674  1.0
  Se  Se12  1  0.83655792  0.60646278  0.12798266  1.0
  Se  Se13  1  0.39353722  0.16344208  0.37201734  1.0
  Se  Se14  1  0.60646278  0.83655792  0.62798266  1.0
  Se  Se15  1  0.87144249  0.10151516  0.11279555  1.0
  Se  Se16  1  0.16344208  0.39353722  0.87201734  1.0
  Se  Se17  1  0.89848484  0.12855751  0.38720445  1.0
  Se  Se18  1  0.88162207  0.65525149  0.37603188  1.0
  Se  Se19  1  0.12855751  0.89848484  0.88720445  1.0
  Se  Se20  1  0.34474851  0.11837793  0.12396812  1.0
  Se  Se21  1  0.37287396  0.57590005  0.14480674  1.0
  Se  Se22  1  0.65525149  0.88162207  0.87603188  1.0
  Se  Se23  1  0.62712604  0.42409995  0.85519326  1.0