data_[Ba6Ca3Mg9H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  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 [6.9373]
_cell_length_b [6.9373]
_cell_length_c [16.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ca(MgH4)3]
_chemical_formula_sum '[Ba6 Ca3 Mg9 H36]'
_cell_volume [702.6850]
_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  0.3902  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  9  0.0000  0.5000  0.5000  1.0
  H  H3  18  0.0370  0.5185  0.3836  1.0
  H  H4  18  0.0589  0.5295  0.8063  1.0
]