data_[Ca4B8H4]
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 [Pnma]
_cell_length_a [16.9991]
_cell_length_b [3.1720]
_cell_length_c [3.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaB2H]
_chemical_formula_sum '[Ca4 B8 H4]'
_cell_volume [183.9503]
_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  0.1161  0.2500  0.0335  1
  B  B1  4  0.0125  0.7500  0.4425  1
  B  B2  4  0.2493  0.2500  0.5327  1
  H  H3  4  0.0379  0.7500  0.1065  1
]