data_[Ir2Se4F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3713]
_cell_length_b [18.9211]
_cell_length_c [5.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [IrSe2F]
_chemical_formula_sum '[Ir2 Se4 F2]'
_cell_volume [529.4062]
_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
[
  Ir  Ir0  2  0.3598  0.4778  0.3627  1
  Se  Se1  2  0.3088  0.3964  0.0037  1
  Se  Se2  2  0.6285  0.4299  0.7158  1
  F  F3  2  0.0287  0.4246  0.4178  1
]