data_[Ba2Mg4H16]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.0900]
_cell_length_b [10.7733]
_cell_length_c [3.8938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba(MgH4)2]
_chemical_formula_sum '[Ba2 Mg4 H16]'
_cell_volume [255.4750]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  4  0.0000  0.2789  0.0000  1.0
  H  H2  8  0.2050  0.1332  0.0000  1.0
  H  H3  4  0.0000  0.2751  0.5000  1.0
  H  H4  4  0.0634  0.5000  0.0000  1.0
]