data_MnPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.53
_cell_angle_alpha   104.15
_cell_angle_beta   104.15
_cell_angle_gamma   96.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPH2O5
_chemical_formula_sum   'Mn2 P2 H4 O10'
_cell_volume   186.44
_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
  Mn  Mn0  1  0.34  0.07  0.5  1.0
  Mn  Mn1  1  0.72  0.93  0.0  1.0
  P  P2  1  0.75  0.71  0.75  1.0
  P  P3  1  0.37  0.29  0.25  1.0
  H  H4  1  1.0  0.21  0.06  1.0
  H  H5  1  0.5  0.21  0.44  1.0
  H  H6  1  0.12  0.79  0.94  1.0
  H  H7  1  0.62  0.79  0.56  1.0
  O  O8  1  0.37  0.21  0.25  1.0
  O  O9  1  0.75  0.79  0.75  1.0
  O  O10  1  0.43  0.6  0.69  1.0
  O  O11  1  0.07  0.6  0.81  1.0
  O  O12  1  0.69  0.4  0.31  1.0
  O  O13  1  0.05  0.4  0.19  1.0
  O  O14  1  0.41  0.68  0.4  1.0
  O  O15  1  0.09  0.68  0.1  1.0
  O  O16  1  0.71  0.32  0.6  1.0
  O  O17  1  0.03  0.32  0.9  1.0

data_MnPH2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.53
_cell_angle_alpha   104.15
_cell_angle_beta   104.15
_cell_angle_gamma   96.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPH2O5
_chemical_formula_sum   'Mn2 P2 H4 O10'
_cell_volume   186.44
_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
  Mn  Mn0  1  0.34  0.07  0.5  1.0
  Mn  Mn1  1  0.72  0.93  0.0  1.0
  P  P2  1  0.37  0.29  0.25  1.0
  P  P3  1  0.75  0.71  0.75  1.0
  H  H4  1  0.12  0.79  0.94  1.0
  H  H5  1  0.5  0.21  0.44  1.0
  H  H6  1  0.62  0.79  0.56  1.0
  H  H7  1  1.0  0.21  0.06  1.0
  O  O8  1  0.03  0.32  0.9  1.0
  O  O9  1  0.05  0.4  0.19  1.0
  O  O10  1  0.07  0.6  0.81  1.0
  O  O11  1  0.09  0.68  0.1  1.0
  O  O12  1  0.37  0.21  0.25  1.0
  O  O13  1  0.41  0.68  0.4  1.0
  O  O14  1  0.43  0.6  0.69  1.0
  O  O15  1  0.69  0.4  0.31  1.0
  O  O16  1  0.71  0.32  0.6  1.0
  O  O17  1  0.75  0.79  0.75  1.0

Mn Mn P P H H H H O O O O O O O O O O
Mn Mn P P H H H H O O O O O O O O O O 0 5 o o o 1 9 o o - 1 2 o o - 1 4 o + o 2 9 o o o 2 7 o o o 2 10 o o o 3 8 o o o 3 12 o o o 4 13 + o o 4 17 + o - 5 8 o o o 5 16 o o o 5 12 o o o 6 11 o o o 6 15 o o + 7 14 o o o 7 9 o o o 7 10 o o o 8 12 o o o 9 10 o o o 11 17 o o o 13 15 o o o 