data_Ca2MnP2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.85
_cell_length_c   6.64
_cell_angle_alpha   90.15
_cell_angle_beta   102.48
_cell_angle_gamma   108.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnP2(H2O5)2
_chemical_formula_sum   'Ca2 Mn1 P2 H4 O10'
_cell_volume   199.42
_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
  Ca  Ca0  1  0.4  0.22  0.51  1.0
  Ca  Ca1  1  0.86  0.81  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.44  0.78  0.96  1.0
  P  P4  1  0.81  0.25  0.51  1.0
  H  H5  1  0.58  0.11  0.64  1.0
  H  H6  1  0.68  0.92  0.82  1.0
  H  H7  1  0.97  0.24  0.25  1.0
  H  H8  1  0.28  0.79  0.21  1.0
  O  O9  1  0.89  0.52  0.51  1.0
  O  O10  1  0.64  0.33  0.46  1.0
  O  O11  1  0.61  0.7  0.01  1.0
  O  O12  1  0.14  0.64  0.76  1.0
  O  O13  1  0.11  0.39  0.7  1.0
  O  O14  1  0.96  0.86  0.13  1.0
  O  O15  1  0.3  0.17  0.33  1.0
  O  O16  1  0.45  0.34  0.58  1.0
  O  O17  1  0.8  0.69  0.89  1.0
  O  O18  1  0.36  0.51  0.95  1.0

data_Ca2MnP2(H2O5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   5.85
_cell_length_c   6.64
_cell_angle_alpha   90.15
_cell_angle_beta   102.48
_cell_angle_gamma   108.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnP2(H2O5)2
_chemical_formula_sum   'Ca2 Mn1 P2 H4 O10'
_cell_volume   199.42
_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
  Ca  Ca0  1  0.4  0.22  0.51  1.0
  Ca  Ca1  1  0.86  0.81  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.44  0.78  0.96  1.0
  P  P4  1  0.81  0.25  0.51  1.0
  H  H5  1  0.28  0.79  0.21  1.0
  H  H6  1  0.58  0.11  0.64  1.0
  H  H7  1  0.68  0.92  0.82  1.0
  H  H8  1  0.97  0.24  0.25  1.0
  O  O9  1  0.11  0.39  0.7  1.0
  O  O10  1  0.14  0.64  0.76  1.0
  O  O11  1  0.3  0.17  0.33  1.0
  O  O12  1  0.36  0.51  0.95  1.0
  O  O13  1  0.45  0.34  0.58  1.0
  O  O14  1  0.61  0.7  0.01  1.0
  O  O15  1  0.64  0.33  0.46  1.0
  O  O16  1  0.8  0.69  0.89  1.0
  O  O17  1  0.89  0.52  0.51  1.0
  O  O18  1  0.96  0.86  0.13  1.0

Ca Ca Mn P P H H H H O O O O O O O O O O