data_[Ca4B8H32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4773]
_cell_length_b [8.8813]
_cell_length_c [7.7542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca4 B8 H32]'
_cell_volume [452.1777]
_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  0.0000  0.3582  0.2500  1
  B  B1  8  0.1917  0.3641  0.6690  1
  H  H2  8  0.0080  0.3643  0.5567  1
  H  H3  8  0.2096  0.1244  0.4207  1
  H  H4  8  0.2268  0.2464  0.7613  1
  H  H5  8  0.2444  0.4692  0.7850  1
]