data_[Ir4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4362]
_cell_length_b [6.7463]
_cell_length_c [12.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [IrSe4]
_chemical_formula_sum '[Ir4 Se16]'
_cell_volume [531.9762]
_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
[
  Ir  Ir0  4  0.0000  0.0549  0.7500  1
  Se  Se1  8  0.0330  0.1428  0.9467  1
  Se  Se2  8  0.1825  0.2669  0.3037  1
]