data_[Li6Ir2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.8357]
_cell_length_b [13.5702]
_cell_length_c [18.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3IrSe3]
_chemical_formula_sum '[Li6 Ir2 Se6]'
_cell_volume [1211.1161]
_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
[
  Li  Li0  4  0.2155  0.3746  0.5414  1
  Li  Li1  2  0.0582  0.5000  0.3948  1
  Ir  Ir2  2  0.1768  0.0000  0.5046  1
  Se  Se3  4  0.2167  0.1469  0.5684  1
  Se  Se4  2  0.0605  0.0000  0.3811  1
]