data_[Ca18Mg3H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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-3]
_cell_length_a [9.8580]
_cell_length_b [9.8580]
_cell_length_c [9.3326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca6MgH12]
_chemical_formula_sum '[Ca18 Mg3 H36]'
_cell_volume [785.4319]
_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
[
  Ca  Ca0  18  0.0528  0.7946  0.6561  1.0
  Mg  Mg1  3  0.0000  0.0000  0.0000  1.0
  H  H2  18  0.0416  0.8135  0.4055  1.0
  H  H3  18  0.0448  0.8441  0.8977  1.0
]