data_[Ce12Si2Ir6]
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 [P2_1/m]
_cell_length_a [11.4085]
_cell_length_b [4.1015]
_cell_length_c [11.8902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce6SiIr3]
_chemical_formula_sum '[Ce12 Si2 Ir6]'
_cell_volume [530.7998]
_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  0.0875  0.2500  0.8995  1.0
  Ce  Ce1  2  0.1229  0.7500  0.4619  1.0
  Ce  Ce2  2  0.1995  0.2500  0.2412  1.0
  Ce  Ce3  2  0.2644  0.2500  0.7347  1.0
  Ce  Ce4  2  0.3922  0.7500  0.0582  1.0
  Ce  Ce5  2  0.4740  0.7500  0.6117  1.0
  Si  Si6  2  0.0493  0.7500  0.6946  1.0
  Ir  Ir7  2  0.1512  0.7500  0.0777  1.0
  Ir  Ir8  2  0.3142  0.2500  0.5047  1.0
  Ir  Ir9  2  0.4428  0.7500  0.8361  1.0
]