data_[Ca12Cd4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0189]
_cell_length_b [7.7333]
_cell_length_c [12.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Cd2H]
_chemical_formula_sum '[Ca12 Cd4 H2]'
_cell_volume [558.3187]
_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  0.1391  0.1859  0.4547  1.0
  Ca  Ca1  4  0.2789  0.6920  0.4546  1.0
  Ca  Ca2  4  0.3492  0.0140  0.2530  1.0
  Cd  Cd3  4  0.2046  0.0939  0.7475  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]