data_[Ce2Si6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.8921]
_cell_length_b [5.5575]
_cell_length_c [5.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CeSi3Ir]
_chemical_formula_sum '[Ce2 Si6 Ir2]'
_cell_volume [185.0794]
_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
[
  Ce  Ce0  2  0.0000  0.3560  0.5729  1
  Si  Si1  4  0.2202  0.1877  0.0484  1
  Si  Si2  2  0.0000  0.5697  0.1119  1
  Ir  Ir3  2  0.0000  0.8872  0.8403  1
]