data_[Be4Al8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8508]
_cell_length_b [4.0545]
_cell_length_c [7.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeAl2Ir]
_chemical_formula_sum '[Be4 Al8 Ir4]'
_cell_volume [223.2339]
_cell_formula_units_Z [4]
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
[
  Be  Be0  2  0.0000  0.0000  0.0000  1
  Be  Be1  2  0.0000  0.5000  0.5000  1
  Al  Al2  4  0.1403  0.5000  0.9410  1
  Al  Al3  4  0.2129  0.5000  0.3502  1
  Ir  Ir4  4  0.0241  0.0000  0.7072  1
]