data_[Ca12Zn4H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8395]
_cell_length_b [11.7755]
_cell_length_c [4.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3ZnH6]
_chemical_formula_sum '[Ca12 Zn4 H24]'
_cell_volume [515.4023]
_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  8  0.2113  0.1247  0.6001  1
  Ca  Ca1  4  0.0000  0.3921  0.5863  1
  Zn  Zn2  4  0.0000  0.2113  0.0622  1
  H  H3  8  0.1571  0.4985  0.8420  1
  H  H4  8  0.2478  0.1835  0.0827  1
  H  H5  4  0.0000  0.0759  0.9087  1
  H  H6  4  0.0000  0.1894  0.4079  1
]