data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH4)2
_chemical_formula_sum   'Ca2 B4 H16'
_cell_volume   202.02
_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  1  0.4  0.0  0.08  1.0
  Ca  Ca1  1  0.0  0.4  0.26  1.0
  B  B2  1  0.45  0.12  0.1  1.0
  B  B3  1  0.35  0.68  0.1  1.0
  B  B4  1  0.12  0.35  0.28  1.0
  B  B5  1  0.68  0.45  0.28  1.0
  H  H6  1  0.13  0.3  0.11  1.0
  H  H7  1  0.67  0.5  0.11  1.0
  H  H8  1  0.67  0.17  0.25  1.0
  H  H9  1  0.14  0.64  0.25  1.0
  H  H10  1  0.91  0.5  0.01  1.0
  H  H11  1  0.89  0.31  0.01  1.0
  H  H12  1  0.59  0.65  0.22  1.0
  H  H13  1  0.22  0.15  0.22  1.0
  H  H14  1  0.3  0.67  0.29  1.0
  H  H15  1  0.5  0.13  0.29  1.0
  H  H16  1  0.17  0.14  0.43  1.0
  H  H17  1  0.64  0.67  0.43  1.0
  H  H18  1  0.5  0.89  0.19  1.0
  H  H19  1  0.31  0.91  0.19  1.0
  H  H20  1  0.15  0.59  0.4  1.0
  H  H21  1  0.65  0.22  0.4  1.0

data_Ca(BH4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH4)2
_chemical_formula_sum   'Ca2 B4 H16'
_cell_volume   202.02
_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  1  0.08  0.4  0.0  1.0
  Ca  Ca1  1  0.26  0.0  0.4  1.0
  B  B2  1  0.1  0.35  0.68  1.0
  B  B3  1  0.1  0.45  0.12  1.0
  B  B4  1  0.28  0.12  0.35  1.0
  B  B5  1  0.28  0.68  0.45  1.0
  H  H6  1  0.01  0.89  0.31  1.0
  H  H7  1  0.01  0.91  0.5  1.0
  H  H8  1  0.11  0.13  0.3  1.0
  H  H9  1  0.11  0.67  0.5  1.0
  H  H10  1  0.19  0.31  0.91  1.0
  H  H11  1  0.19  0.5  0.89  1.0
  H  H12  1  0.22  0.22  0.15  1.0
  H  H13  1  0.22  0.59  0.65  1.0
  H  H14  1  0.25  0.14  0.64  1.0
  H  H15  1  0.25  0.67  0.17  1.0
  H  H16  1  0.29  0.3  0.67  1.0
  H  H17  1  0.29  0.5  0.13  1.0
  H  H18  1  0.4  0.15  0.59  1.0
  H  H19  1  0.4  0.65  0.22  1.0
  H  H20  1  0.43  0.17  0.14  1.0
  H  H21  1  0.43  0.64  0.67  1.0

Ca Ca B B B B H H H H H H H H H H H H H H H H