data_[Be12Cu8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.9122]
_cell_length_b [11.7177]
_cell_length_c [5.3970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Be3Cu2Ir]
_chemical_formula_sum '[Be12 Cu8 Ir4]'
_cell_volume [247.4085]
_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  8  0.0000  0.1704  0.2480  1
  Be  Be1  4  0.0000  0.5000  0.2527  1
  Cu  Cu2  4  0.0000  0.3370  0.5000  1
  Cu  Cu3  2  0.0000  0.0000  0.0000  1
  Cu  Cu4  2  0.0000  0.0000  0.5000  1
  Ir  Ir5  4  0.0000  0.3389  0.0000  1
]