data_CaH6C6(BrO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.2
_cell_length_b   10.2
_cell_length_c   6.69
_cell_angle_alpha   98.61
_cell_angle_beta   98.61
_cell_angle_gamma   113.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH6C6(BrO4)2
_chemical_formula_sum   'Ca2 H12 C12 Br4 O16'
_cell_volume   612.33
_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  0.27  0.0  0.3  1.0
  Ca  Ca1  1  0.05  0.0  0.14  1.0
  H  H2  1  0.77  0.23  0.74  1.0
  H  H3  1  0.54  0.77  0.69  1.0
  H  H4  1  0.54  0.23  0.69  1.0
  H  H5  1  0.77  0.77  0.74  1.0
  H  H6  1  0.55  0.23  0.42  1.0
  H  H7  1  0.77  0.77  0.02  1.0
  H  H8  1  0.77  0.23  0.02  1.0
  H  H9  1  0.55  0.77  0.42  1.0
  H  H10  1  0.9  0.97  0.42  1.0
  H  H11  1  0.42  0.03  0.01  1.0
  H  H12  1  0.42  0.97  0.01  1.0
  H  H13  1  0.9  0.03  0.42  1.0
  C  C14  1  0.1  0.86  0.92  1.0
  C  C15  1  0.22  0.14  0.51  1.0
  C  C16  1  0.22  0.86  0.51  1.0
  C  C17  1  0.1  0.14  0.92  1.0
  C  C18  1  0.28  0.69  0.49  1.0
  C  C19  1  0.04  0.31  0.94  1.0
  C  C20  1  0.04  0.69  0.94  1.0
  C  C21  1  0.28  0.31  0.49  1.0
  C  C22  1  0.88  0.85  0.28  1.0
  C  C23  1  0.44  0.15  0.15  1.0
  C  C24  1  0.44  0.85  0.15  1.0
  C  C25  1  0.88  0.15  0.28  1.0
  Br  Br26  1  0.21  0.26  0.08  1.0
  Br  Br27  1  0.11  0.74  0.35  1.0
  Br  Br28  1  0.11  0.26  0.35  1.0
  Br  Br29  1  0.21  0.74  0.08  1.0
  O  O30  1  0.98  0.0  0.37  1.0
  O  O31  1  0.34  0.0  0.07  1.0
  O  O32  1  0.57  0.54  0.0  1.0
  O  O33  1  0.57  0.46  0.0  1.0
  O  O34  1  0.76  0.0  0.34  1.0
  O  O35  1  0.56  0.0  0.09  1.0
  O  O36  1  0.19  0.62  0.7  1.0
  O  O37  1  0.13  0.38  0.73  1.0
  O  O38  1  0.13  0.62  0.73  1.0
  O  O39  1  0.19  0.38  0.7  1.0
  O  O40  1  0.93  0.62  0.92  1.0
  O  O41  1  0.39  0.38  0.51  1.0
  O  O42  1  0.39  0.62  0.51  1.0
  O  O43  1  0.93  0.38  0.92  1.0
  O  O44  1  0.57  0.0  0.44  1.0
  O  O45  1  0.75  0.0  0.99  1.0

data_CaH6C6(BrO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.69
_cell_length_b   10.2
_cell_length_c   10.2
_cell_angle_alpha   113.72
_cell_angle_beta   98.61
_cell_angle_gamma   98.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH6C6(BrO4)2
_chemical_formula_sum   'Ca2 H12 C12 Br4 O16'
_cell_volume   612.33
_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  0.14  0.05  0.0  1.0
  Ca  Ca1  1  0.3  0.27  0.0  1.0
  H  H2  1  0.01  0.42  0.97  1.0
  H  H3  1  0.01  0.42  0.03  1.0
  H  H4  1  0.02  0.77  0.23  1.0
  H  H5  1  0.02  0.77  0.77  1.0
  H  H6  1  0.42  0.55  0.23  1.0
  H  H7  1  0.42  0.55  0.77  1.0
  H  H8  1  0.42  0.9  0.03  1.0
  H  H9  1  0.42  0.9  0.97  1.0
  H  H10  1  0.69  0.54  0.23  1.0
  H  H11  1  0.69  0.54  0.77  1.0
  H  H12  1  0.74  0.77  0.23  1.0
  H  H13  1  0.74  0.77  0.77  1.0
  C  C14  1  0.15  0.44  0.85  1.0
  C  C15  1  0.15  0.44  0.15  1.0
  C  C16  1  0.28  0.88  0.15  1.0
  C  C17  1  0.28  0.88  0.85  1.0
  C  C18  1  0.49  0.28  0.69  1.0
  C  C19  1  0.49  0.28  0.31  1.0
  C  C20  1  0.51  0.22  0.86  1.0
  C  C21  1  0.51  0.22  0.14  1.0
  C  C22  1  0.92  0.1  0.14  1.0
  C  C23  1  0.92  0.1  0.86  1.0
  C  C24  1  0.94  0.04  0.31  1.0
  C  C25  1  0.94  0.04  0.69  1.0
  Br  Br26  1  0.08  0.21  0.26  1.0
  Br  Br27  1  0.08  0.21  0.74  1.0
  Br  Br28  1  0.35  0.11  0.26  1.0
  Br  Br29  1  0.35  0.11  0.74  1.0
  O  O30  1  0.0  0.57  0.46  1.0
  O  O31  1  0.0  0.57  0.54  1.0
  O  O32  1  0.07  0.34  0.0  1.0
  O  O33  1  0.09  0.56  0.0  1.0
  O  O34  1  0.34  0.76  0.0  1.0
  O  O35  1  0.37  0.98  0.0  1.0
  O  O36  1  0.44  0.57  0.0  1.0
  O  O37  1  0.51  0.39  0.62  1.0
  O  O38  1  0.51  0.39  0.38  1.0
  O  O39  1  0.7  0.19  0.38  1.0
  O  O40  1  0.7  0.19  0.62  1.0
  O  O41  1  0.73  0.13  0.38  1.0
  O  O42  1  0.73  0.13  0.62  1.0
  O  O43  1  0.92  0.93  0.38  1.0
  O  O44  1  0.92  0.93  0.62  1.0
  O  O45  1  0.99  0.75  0.0  1.0

Ca Ca H H H H H H H H H H H H C C C C C C C C C C C C Br Br Br Br O O O O O O O O O O O O O O O O