data_[Mg6B6Ir6]
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 [P6_222]
_cell_length_a [5.3079]
_cell_length_b [5.3079]
_cell_length_c [9.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [MgBIr]
_chemical_formula_sum '[Mg6 B6 Ir6]'
_cell_volume [231.5076]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.1667  1.0
  Mg  Mg1  3  0.0000  0.5000  0.6667  1.0
  B  B2  6  0.2049  0.6024  0.1667  1.0
  Ir  Ir3  6  0.0000  0.5000  0.3782  1.0
]