data_[Ca8Mg12H40]
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 [C2/m]
_cell_length_a [16.9880]
_cell_length_b [5.5582]
_cell_length_c [7.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg3H10]
_chemical_formula_sum '[Ca8 Mg12 H40]'
_cell_volume [623.3281]
_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
[
  Ca  Ca0  4  0.1177  0.5000  0.7188  1
  Ca  Ca1  4  0.2239  0.5000  0.3235  1
  Mg  Mg2  4  0.0000  0.2603  0.0000  1
  Mg  Mg3  4  0.0766  0.0000  0.4501  1
  Mg  Mg4  4  0.1758  0.0000  0.0299  1
  H  H5  8  0.1176  0.2836  0.0441  1
  H  H6  8  0.1563  0.2526  0.4815  1
  H  H7  4  0.0000  0.2424  0.5000  1
  H  H8  4  0.0079  0.5000  0.1977  1
  H  H9  4  0.0162  0.0000  0.1784  1
  H  H10  4  0.1368  0.0000  0.7437  1
  H  H11  4  0.2433  0.0000  0.3048  1
  H  H12  4  0.2500  0.2500  0.0000  1
]