data_[Ba16Mg4]
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
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.2743]
_cell_length_b [15.2538]
_cell_length_c [11.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Ba4Mg]
_chemical_formula_sum '[Ba16 Mg4]'
_cell_volume [1136.0687]
_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  0.0000  0.1125  0.6359  1.0
  Ba  Ba1  8  0.0000  0.1147  0.1188  1.0
  Mg  Mg2  4  0.0000  0.2500  0.3843  1.0
]