data_[Ca2B2H2O6]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.5817]
_cell_length_b [5.4581]
_cell_length_c [6.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaBHO3]
_chemical_formula_sum '[Ca2 B2 H2 O6]'
_cell_volume [134.3138]
_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  2  0.2517  0.2607  0.3579  1.0
  B  B1  2  0.2259  0.2560  0.7722  1.0
  H  H2  2  0.0422  0.0792  0.9977  1.0
  O  O3  2  0.1290  0.2465  0.9717  1.0
  O  O4  2  0.2547  0.0413  0.6700  1.0
  O  O5  2  0.2615  0.4793  0.6864  1.0
]