data_[Ca12Cd4H4]
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 [Cmcm]
_cell_length_a [4.0519]
_cell_length_b [14.0880]
_cell_length_c [9.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3CdH]
_chemical_formula_sum '[Ca12 Cd4 H4]'
_cell_volume [566.4120]
_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  0.0000  0.1402  0.5643  1.0
  Ca  Ca1  4  0.0000  0.4589  0.7500  1.0
  Cd  Cd2  4  0.0000  0.2288  0.2500  1.0
  H  H3  4  0.0000  0.0422  0.7500  1.0
]