data_[Na4Ir2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.6935]
_cell_length_b [4.1245]
_cell_length_c [9.4682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Na2IrSe3]
_chemical_formula_sum '[Na4 Ir2 Se6]'
_cell_volume [808.1281]
_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
[
  Na  Na0  4  0.1375  0.0000  0.5548  1
  Ir  Ir1  2  0.0000  0.0000  0.9274  1
  Se  Se2  4  0.1127  0.0000  0.8529  1
  Se  Se3  2  0.0000  0.0000  0.5533  1
]