data_[Ca12Sb8H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1682]
_cell_length_b [3.9764]
_cell_length_c [17.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Sb2H]
_chemical_formula_sum '[Ca12 Sb8 H4]'
_cell_volume [647.1925]
_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  4  0.0263  0.2500  0.8937  1
  Ca  Ca1  4  0.1174  0.2500  0.4179  1
  Ca  Ca2  4  0.1885  0.7500  0.7265  1
  Sb  Sb3  4  0.0743  0.7500  0.2812  1
  Sb  Sb4  4  0.2472  0.2500  0.0443  1
  H  H5  4  0.1435  0.7500  0.8639  1
]