data_[Ca4Th2H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6446]
_cell_length_b [5.6123]
_cell_length_c [11.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2ThH8]
_chemical_formula_sum '[Ca4 Th2 H16]'
_cell_volume [230.6465]
_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
[
  Ca  Ca0  4  0.0000  0.5000  0.1793  1
  Th  Th1  2  0.0000  0.5000  0.5000  1
  H  H2  8  0.0000  0.2365  0.3440  1
  H  H3  4  0.0000  0.0000  0.1400  1
  H  H4  4  0.0000  0.2748  0.0000  1
]