data_[Ba6Y3Mg9H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9173]
_cell_length_b [6.9173]
_cell_length_c [16.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Y(MgH4)3]
_chemical_formula_sum '[Ba6 Y3 Mg9 H36]'
_cell_volume [684.8577]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3865  1
  Y  Y1  3  0.0000  0.0000  0.0000  1
  Mg  Mg2  9  0.0000  0.5000  0.5000  1
  H  H3  18  0.0219  0.5109  0.3813  1
  H  H4  18  0.0647  0.5323  0.8050  1
]