data_[Ba8Mg4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4517]
_cell_length_b [9.4517]
_cell_length_c [9.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba2MgI]
_chemical_formula_sum '[Ba8 Mg4 I4]'
_cell_volume [823.3431]
_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
[
  Ba  Ba0  8  0.2422  0.2500  0.1250  1
  Mg  Mg1  4  0.0000  0.0000  0.5000  1
  I  I2  4  0.0000  0.0000  0.0000  1
]