data_[Mg4Be8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8769]
_cell_length_b [15.3106]
_cell_length_c [13.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg(BeI3)2]
_chemical_formula_sum '[Mg4 Be8 I24]'
_cell_volume [1431.0944]
_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  4  0.0000  0.5000  0.2500  1
  Be  Be1  8  0.1372  0.3246  0.0000  1
  I  I2  16  0.2395  0.1011  0.3546  1
  I  I3  8  0.2178  0.3220  0.5000  1
]