data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   5.63
_cell_length_c   7.32
_cell_angle_alpha   71.02
_cell_angle_beta   44.11
_cell_angle_gamma   64.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH4)2
_chemical_formula_sum   'Ca2 B4 H16'
_cell_volume   198.2
_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  Ca4  1  0.49  0.51  0.39  1.0
  Ca  Ca5  1  0.66  0.34  0.25  1.0
  B  B0  1  0.73  0.22  0.18  1.0
  B  B1  1  0.56  0.62  0.32  1.0
  B  B2  1  0.76  0.05  0.32  1.0
  B  B3  1  0.59  0.45  0.18  1.0
  H  H6  1  0.42  0.31  0.34  1.0
  H  H7  1  0.63  0.56  0.01  1.0
  H  H8  1  0.35  0.58  0.56  1.0
  H  H9  1  0.04  0.14  0.35  1.0
  H  H10  1  0.53  0.37  0.48  1.0
  H  H11  1  0.52  0.26  0.43  1.0
  H  H12  1  0.8  0.95  0.15  1.0
  H  H13  1  0.59  0.53  0.21  1.0
  H  H14  1  0.73  0.14  0.21  1.0
  H  H15  1  0.52  0.73  0.15  1.0
  H  H16  1  0.8  0.41  0.43  1.0
  H  H17  1  0.79  0.31  0.48  1.0
  H  H18  1  0.62  0.2  0.35  1.0
  H  H19  1  0.63  0.43  0.56  1.0
  H  H20  1  0.69  0.12  0.01  1.0
  H  H21  1  0.9  0.37  0.34  1.0

data_Ca(BH4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   7.32
_cell_angle_alpha   108.98
_cell_angle_beta   108.98
_cell_angle_gamma   98.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BH4)2
_chemical_formula_sum   'Ca2 B4 H16'
_cell_volume   198.2
_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  0.34  0.34  0.09  1.0
  Ca  Ca1  1  0.51  0.51  0.12  1.0
  B  B2  1  0.24  0.05  0.93  1.0
  B  B3  1  0.27  0.22  0.08  1.0
  B  B4  1  0.41  0.45  0.23  1.0
  B  B5  1  0.44  0.62  0.12  1.0
  H  H6  1  0.1  0.37  0.75  1.0
  H  H7  1  0.2  0.41  0.77  1.0
  H  H8  1  0.2  0.95  0.05  1.0
  H  H9  1  0.21  0.31  0.73  1.0
  H  H10  1  0.27  0.14  0.06  1.0
  H  H11  1  0.31  0.12  0.3  1.0
  H  H12  1  0.37  0.43  0.8  1.0
  H  H13  1  0.37  0.56  0.36  1.0
  H  H14  1  0.38  0.2  0.04  1.0
  H  H15  1  0.41  0.53  0.2  1.0
  H  H16  1  0.47  0.37  0.99  1.0
  H  H17  1  0.48  0.73  0.33  1.0
  H  H18  1  0.48  0.26  0.06  1.0
  H  H19  1  0.58  0.31  0.24  1.0
  H  H20  1  0.65  0.58  0.09  1.0
  H  H21  1  0.96  0.14  0.61  1.0

Ca Ca B B B B H H H H H H H H H H H H H H H H
Ca Ca B B B B H H H H H H H H H H H H H H H H 0 8 o o o 0 10 o o o 0 13 o o o 0 3 o o o 1 2 o o o 1 6 o o o 2 14 o o o 2 20 o o o 3 13 o o o 4 18 o o o 4 14 o o o 5 13 o o o 5 6 o o o 5 7 o o o 6 18 o o o 6 11 o o o 6 20 o o o 7 13 o o o 7 15 o o o 9 21 - o o 9 17 - o o 10 11 o o o 11 18 o o o 12 14 o + o 12 20 o + o 13 15 o o o 14 20 o o o 16 17 o o o 16 21 o o o 16 19 o o o 17 19 o o o 