data_[Mg20B32Ir38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.6243]
_cell_length_b [10.6243]
_cell_length_c [10.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Mg10B16Ir19]
_chemical_formula_sum '[Mg20 B32 Ir38]'
_cell_volume [1199.2208]
_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
[
  Mg  Mg0  12  0.0000  0.0000  0.3471  1
  Mg  Mg1  8  0.1671  0.8329  0.8329  1
  B  B2  24  0.0885  0.3364  0.3364  1
  B  B3  8  0.1114  0.1114  0.8886  1
  Ir  Ir4  24  0.0694  0.2518  0.7482  1
  Ir  Ir5  12  0.0000  0.2500  0.5000  1
  Ir  Ir6  2  0.0000  0.0000  0.0000  1
]