data_CuHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   5.96
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHO2
_chemical_formula_sum   'Cu2 H2 O4'
_cell_volume   73.23
_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
  Cu  Cu0  1  0.39  0.55  0.47  1.0
  Cu  Cu1  1  0.0  0.41  0.26  1.0
  H  H2  1  0.0  0.43  0.44  1.0
  H  H3  1  0.39  0.53  0.64  1.0
  O  O4  1  0.39  0.03  0.17  1.0
  O  O5  1  0.0  0.93  0.38  1.0
  O  O6  1  0.39  0.86  0.36  1.0
  O  O7  1  0.0  0.1  0.15  1.0

data_CuHO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.41
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHO2
_chemical_formula_sum   'Cu2 H2 O4'
_cell_volume   73.23
_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
  Cu  Cu0  1  0.0  0.74  0.59  1.0
  Cu  Cu1  1  0.61  0.53  0.45  1.0
  H  H2  1  0.0  0.56  0.57  1.0
  H  H3  1  0.61  0.36  0.47  1.0
  O  O4  1  0.0  0.62  0.07  1.0
  O  O5  1  0.0  0.85  0.9  1.0
  O  O6  1  0.61  0.64  0.14  1.0
  O  O7  1  0.61  0.83  0.97  1.0

Cu Cu H H O O O O
Cu Cu H H O O O O 0 3 o o o 1 2 o o o 4 7 o o o 4 6 o - o 5 6 o o o 5 7 o + o 