data_Cu3H14C8(BrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   9.22
_cell_length_c   9.28
_cell_angle_alpha   78.92
_cell_angle_beta   74.11
_cell_angle_gamma   73.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H14C8(BrO6)2
_chemical_formula_sum   'Cu3 H14 C8 Br2 O12'
_cell_volume   484.38
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.66  0.49  0.47  1.0
  Cu  Cu2  1  0.6  0.5  0.38  1.0
  H  H3  1  0.69  0.68  0.89  1.0
  H  H4  1  0.57  0.3  0.96  1.0
  H  H5  1  0.03  0.35  0.81  1.0
  H  H6  1  0.23  0.63  0.04  1.0
  H  H7  1  0.35  0.41  0.39  1.0
  H  H8  1  0.91  0.58  0.46  1.0
  H  H9  1  0.02  0.98  0.25  1.0
  H  H10  1  0.25  0.0  0.6  1.0
  H  H11  1  0.42  0.44  0.48  1.0
  H  H12  1  0.84  0.55  0.37  1.0
  H  H13  1  0.05  0.89  0.84  1.0
  H  H14  1  0.21  0.09  0.01  1.0
  H  H15  1  0.7  0.06  0.93  1.0
  H  H16  1  0.56  0.92  0.92  1.0
  C  C17  1  0.7  0.23  0.37  1.0
  C  C18  1  0.56  0.75  0.49  1.0
  C  C19  1  0.22  0.87  0.83  1.0
  C  C20  1  0.04  0.11  0.02  1.0
  C  C21  1  0.92  0.75  0.04  1.0
  C  C22  1  0.34  0.23  0.81  1.0
  C  C23  1  0.66  0.8  0.94  1.0
  C  C24  1  0.6  0.18  0.92  1.0
  Br  Br25  1  0.57  0.83  0.35  1.0
  Br  Br26  1  0.69  0.16  0.5  1.0
  O  O27  1  0.43  0.09  0.53  1.0
  O  O28  1  0.83  0.9  0.32  1.0
  O  O29  1  0.47  0.59  0.28  1.0
  O  O30  1  0.79  0.39  0.57  1.0
  O  O31  1  0.73  0.41  0.7  1.0
  O  O32  1  0.53  0.57  0.15  1.0
  O  O33  1  0.46  0.84  0.64  1.0
  O  O34  1  0.8  0.15  0.21  1.0
  O  O35  1  0.34  0.39  0.69  1.0
  O  O36  1  0.92  0.59  0.16  1.0
  O  O37  1  0.18  0.45  0.02  1.0
  O  O38  1  0.09  0.54  0.83  1.0

data_Cu3H14C8(BrO6)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.18
_cell_length_b   9.22
_cell_length_c   9.28
_cell_angle_alpha   78.92
_cell_angle_beta   74.11
_cell_angle_gamma   73.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H14C8(BrO6)2
_chemical_formula_sum   'Cu3 H14 C8 Br2 O12'
_cell_volume   484.38
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.6  0.5  0.38  1.0
  Cu  Cu2  1  0.66  0.49  0.47  1.0
  H  H3  1  0.02  0.98  0.25  1.0
  H  H4  1  0.03  0.35  0.81  1.0
  H  H5  1  0.05  0.89  0.84  1.0
  H  H6  1  0.21  0.09  0.01  1.0
  H  H7  1  0.23  0.63  0.04  1.0
  H  H8  1  0.25  0.0  0.6  1.0
  H  H9  1  0.35  0.41  0.39  1.0
  H  H10  1  0.42  0.44  0.48  1.0
  H  H11  1  0.56  0.92  0.92  1.0
  H  H12  1  0.57  0.3  0.96  1.0
  H  H13  1  0.69  0.68  0.89  1.0
  H  H14  1  0.7  0.06  0.93  1.0
  H  H15  1  0.84  0.55  0.37  1.0
  H  H16  1  0.91  0.58  0.46  1.0
  C  C17  1  0.04  0.11  0.02  1.0
  C  C18  1  0.22  0.87  0.83  1.0
  C  C19  1  0.34  0.23  0.81  1.0
  C  C20  1  0.56  0.75  0.49  1.0
  C  C21  1  0.6  0.18  0.92  1.0
  C  C22  1  0.66  0.8  0.94  1.0
  C  C23  1  0.7  0.23  0.37  1.0
  C  C24  1  0.92  0.75  0.04  1.0
  Br  Br25  1  0.57  0.83  0.35  1.0
  Br  Br26  1  0.69  0.16  0.5  1.0
  O  O27  1  0.09  0.54  0.83  1.0
  O  O28  1  0.18  0.45  0.02  1.0
  O  O29  1  0.34  0.39  0.69  1.0
  O  O30  1  0.43  0.09  0.53  1.0
  O  O31  1  0.46  0.84  0.64  1.0
  O  O32  1  0.47  0.59  0.28  1.0
  O  O33  1  0.53  0.57  0.15  1.0
  O  O34  1  0.73  0.41  0.7  1.0
  O  O35  1  0.79  0.39  0.57  1.0
  O  O36  1  0.8  0.15  0.21  1.0
  O  O37  1  0.83  0.9  0.32  1.0
  O  O38  1  0.92  0.59  0.16  1.0

Cu Cu Cu H H H H H H H H H H H H H H C C C C C C C C Br Br O O O O O O O O O O O O