data_[Ir2Se3Cl3]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.7879]
_cell_length_b [7.5118]
_cell_length_c [19.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ir2(SeCl)3]
_chemical_formula_sum '[Ir2 Se3 Cl3]'
_cell_volume [567.4260]
_cell_formula_units_Z [1]
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  0.3594  0.5000  0.4806  1
  Ir  Ir1  1  0.7735  0.0000  0.5395  1
  Se  Se2  2  0.8625  0.2863  0.4651  1
  Se  Se3  1  0.2932  0.0000  0.4618  1
  Cl  Cl4  2  0.5304  0.2154  0.6119  1
  Cl  Cl5  1  0.3551  0.5000  0.3641  1
]