data_[Ce3Be51Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5645]
_cell_length_b [7.5645]
_cell_length_c [10.9455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeBe17Ir]
_chemical_formula_sum '[Ce3 Be51 Ir3]'
_cell_volume [542.4168]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3451  1
  Be  Be1  18  0.0468  0.3705  0.6652  1
  Be  Be2  9  0.1706  0.3413  0.1788  1
  Be  Be3  9  0.1723  0.3446  0.8356  1
  Be  Be4  9  0.1788  0.3575  0.4824  1
  Be  Be5  3  0.0000  0.0000  0.0933  1
  Be  Be6  3  0.0000  0.0000  0.9005  1
  Ir  Ir7  3  0.0000  0.0000  0.6790  1
]