data_SrH2Br2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   9.01
_cell_angle_alpha   125.89
_cell_angle_beta   125.89
_cell_angle_gamma   61.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrH2Br2O7
_chemical_formula_sum   'Sr2 H4 Br4 O14'
_cell_volume   335.37
_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
  Sr  Sr0  1  0.0  0.16  0.65  1.0
  Sr  Sr1  1  0.93  0.84  0.94  1.0
  H  H2  1  0.74  0.06  0.4  1.0
  H  H3  1  0.27  0.06  0.89  1.0
  H  H4  1  0.19  0.94  0.18  1.0
  H  H5  1  0.66  0.94  0.7  1.0
  Br  Br6  1  0.31  0.17  0.29  1.0
  Br  Br7  1  0.69  0.17  0.0  1.0
  Br  Br8  1  0.62  0.83  0.3  1.0
  Br  Br9  1  0.24  0.83  0.58  1.0
  O  O10  1  0.0  0.63  0.65  1.0
  O  O11  1  0.93  0.37  0.94  1.0
  O  O12  1  0.31  0.31  0.38  1.0
  O  O13  1  0.55  0.31  0.5  1.0
  O  O14  1  0.62  0.69  0.21  1.0
  O  O15  1  0.38  0.69  0.09  1.0
  O  O16  1  0.08  0.36  0.95  1.0
  O  O17  1  0.78  0.36  0.92  1.0
  O  O18  1  0.85  0.64  0.63  1.0
  O  O19  1  0.15  0.64  0.66  1.0
  O  O20  1  0.27  0.36  0.78  1.0
  O  O21  1  0.58  0.36  0.09  1.0
  O  O22  1  0.66  0.64  0.8  1.0
  O  O23  1  0.35  0.64  0.49  1.0

data_SrH2Br2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.66
_cell_angle_alpha   102.5
_cell_angle_beta   107.73
_cell_angle_gamma   118.42
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrH2Br2O7
_chemical_formula_sum   'Sr2 H4 Br4 O14'
_cell_volume   335.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sr  Sr0  2  0.18  0.84  0.15  1.0
  H  H1  2  0.16  0.94  0.39  1.0
  H  H2  2  0.21  0.94  0.9  1.0
  Br  Br3  2  0.15  0.17  0.5  1.0
  Br  Br4  2  0.49  0.17  0.21  1.0
  O  O5  2  0.04  0.36  0.16  1.0
  O  O6  2  0.12  0.31  0.71  1.0
  O  O7  2  0.18  0.37  0.15  1.0
  O  O8  2  0.24  0.31  0.59  1.0
  O  O9  2  0.32  0.64  0.7  1.0
  O  O10  2  0.32  0.36  0.13  1.0
  O  O11  2  0.32  0.64  0.01  1.0

Sr Sr H H H H Br Br Br Br O O O O O O O O O O O O O O