# generated using pymatgen
data_IrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00959000
_cell_length_b   6.05710617
_cell_length_c   17.97643480
_cell_angle_alpha   88.00838130
_cell_angle_beta   89.90144314
_cell_angle_gamma   89.72030731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrSe3
_chemical_formula_sum   'Ir7 Se21'
_cell_volume   653.95139279
_cell_formula_units_Z   7
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
  Ir  Ir0  1  0.00007900  0.51775000  0.16408200  1.0
  Ir  Ir1  1  0.49522000  0.50209200  0.33009600  1.0
  Ir  Ir2  1  0.98726800  0.49189800  0.49749100  1.0
  Ir  Ir3  1  0.49270800  0.51010800  0.66545600  1.0
  Ir  Ir4  1  0.01697200  0.51627000  0.82982300  1.0
  Ir  Ir5  1  0.49044800  0.52905700  0.99529500  1.0
  Ir  Ir6  1  0.99479400  0.00271200  0.33057600  1.0
  Se  Se7  1  0.88449000  0.12507400  0.19834700  1.0
  Se  Se8  1  0.61259900  0.11138900  0.37198500  1.0
  Se  Se9  1  0.86046300  0.11142000  0.53399100  1.0
  Se  Se10  1  0.38232400  0.39165500  0.20211800  1.0
  Se  Se11  1  0.37274000  0.39453100  0.54335100  1.0
  Se  Se12  1  0.11794600  0.40249500  0.03907200  1.0
  Se  Se13  1  0.36278000  0.35361100  0.88441200  1.0
  Se  Se14  1  0.11642800  0.37613400  0.37093500  1.0
  Se  Se15  1  0.12449400  0.38004200  0.70774000  1.0
  Se  Se16  1  0.87407200  0.62896800  0.29021000  1.0
  Se  Se17  1  0.87330600  0.61403400  0.62296300  1.0
  Se  Se18  1  0.61643300  0.63027400  0.12044400  1.0
  Se  Se19  1  0.87447200  0.62900200  0.95479500  1.0
  Se  Se20  1  0.60747600  0.61653800  0.45704700  1.0
  Se  Se21  1  0.64253000  0.50562100  0.79112000  1.0
  Se  Se22  1  0.12245600  0.89810100  0.12549000  1.0
  Se  Se23  1  0.37535500  0.89245100  0.28768700  1.0
  Se  Se24  1  0.10456200  0.88418400  0.46293900  1.0
  Se  Se25  1  0.36966800  0.88521000  0.69000900  1.0
  Se  Se26  1  0.19603500  0.86744900  0.81513900  1.0
  Se  Se27  1  0.41218200  0.89543200  0.93745300  1.0