data_[Ba4Mg8]
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 [Pnma]
_cell_length_a [7.2242]
_cell_length_b [5.5787]
_cell_length_c [10.3581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaMg2]
_chemical_formula_sum '[Ba4 Mg8]'
_cell_volume [417.4457]
_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  4  0.1669  0.2500  0.9261  1
  Mg  Mg1  4  0.0366  0.2500  0.2874  1
  Mg  Mg2  4  0.1443  0.2500  0.5892  1
]