data_[Ca20Sn12H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1905]
_cell_length_b [8.1905]
_cell_length_c [14.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Sn3H]
_chemical_formula_sum '[Ca20 Sn12 H4]'
_cell_volume [1002.7651]
_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  16  0.1622  0.3378  0.6521  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  8  0.1273  0.3727  0.0000  1.0
  Sn  Sn3  4  0.0000  0.0000  0.2500  1.0
  H  H4  4  0.0000  0.5000  0.2500  1.0
]