data_[Mg4B8Ir16]
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 [C2]
_cell_length_a [7.5060]
_cell_length_b [7.5871]
_cell_length_c [7.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg(BIr2)2]
_chemical_formula_sum '[Mg4 B8 Ir16]'
_cell_volume [382.6098]
_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
[
  Mg  Mg0  2  0.0000  0.2398  0.5000  1
  Mg  Mg1  2  0.0000  0.9980  0.0000  1
  B  B2  4  0.0947  0.5905  0.3479  1
  B  B3  4  0.2331  0.9057  0.6863  1
  Ir  Ir4  4  0.0571  0.3743  0.8593  1
  Ir  Ir5  4  0.0749  0.8767  0.3695  1
  Ir  Ir6  4  0.1951  0.6246  0.6601  1
  Ir  Ir7  4  0.1988  0.6344  0.1303  1
]