data_[Be16Ge16Ir16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.8508]
_cell_length_b [7.9978]
_cell_length_c [13.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [BeGeIr]
_chemical_formula_sum '[Be16 Ge16 Ir16]'
_cell_volume [724.9311]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.3567  1
  Ge  Ge1  16  0.1250  0.1250  0.1250  1
  Ir  Ir2  16  0.0000  0.1745  0.5000  1
]