data_CaPH4O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.86
_cell_length_c   8.16
_cell_angle_alpha   108.8
_cell_angle_beta   93.24
_cell_angle_gamma   113.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPH4O5F
_chemical_formula_sum   'Ca2 P2 H8 O10 F2'
_cell_volume   229.13
_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
  Ca  Ca0  1  0.17  0.0  0.17  1.0
  Ca  Ca1  1  0.69  0.32  0.38  1.0
  P  P22  1  0.25  0.42  0.15  1.0
  P  P23  1  0.6  0.91  0.4  1.0
  H  H4  1  0.24  0.45  0.76  1.0
  H  H5  1  0.26  0.78  0.66  1.0
  H  H6  1  0.39  0.56  0.99  1.0
  H  H7  1  0.47  0.76  0.56  1.0
  H  H8  1  0.59  0.54  0.89  1.0
  H  H9  1  0.62  0.88  0.79  1.0
  H  H10  1  0.22  0.9  0.89  1.0
  H  H11  1  0.64  0.43  0.66  1.0
  O  O12  1  0.38  0.62  0.85  1.0
  O  O13  1  0.02  0.84  0.5  1.0
  O  O14  1  0.78  0.92  0.99  1.0
  O  O15  1  0.01  0.56  0.15  1.0
  O  O16  1  0.4  0.79  0.24  1.0
  O  O17  1  0.46  0.53  0.31  1.0
  O  O18  1  0.85  0.77  0.4  1.0
  O  O19  1  0.08  0.4  0.56  1.0
  O  O20  1  0.84  0.49  0.05  1.0
  O  O21  1  0.47  0.71  0.7  1.0
  F  F2  1  0.08  0.14  0.49  1.0
  F  F3  1  0.77  0.18  0.06  1.0

data_CaPH4O5F
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.64
_cell_length_b   5.86
_cell_length_c   8.16
_cell_angle_alpha   108.8
_cell_angle_beta   93.24
_cell_angle_gamma   113.29
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaPH4O5F
_chemical_formula_sum   'Ca2 P2 H8 O10 F2'
_cell_volume   229.13
_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
  Ca  Ca0  2  0.26  0.16  0.1  1.0
  P  P1  2  0.17  0.75  0.13  1.0
  H  H2  2  0.04  0.6  0.28  1.0
  H  H3  2  0.17  0.38  0.62  1.0
  H  H4  2  0.19  0.72  0.52  1.0
  H  H5  2  0.21  0.26  0.38  1.0
  O  O6  2  0.03  0.37  0.04  1.0
  O  O7  2  0.05  0.55  0.43  1.0
  O  O8  2  0.35  0.76  0.72  1.0
  O  O9  2  0.41  0.32  0.78  1.0
  O  O10  2  0.42  0.61  0.13  1.0
  F  F11  2  0.35  0.02  0.78  1.0

Ca Ca P P H H H H H H H H O O O O O O O O O O F F
Ca Ca P P H H H H H H H H O O O O O O O O O O F F 0 14 - - - 0 20 - - o 0 2 o o o 0 22 o o o 0 10 o - - 0 16 o - o 0 15 o - o 0 17 o o o 1 16 o - o 1 18 o o o 1 17 o o o 1 11 o o o 1 23 o o o 1 3 o - o 1 13 + o o 1 19 + o o 2 16 o o o 2 15 o o o 2 6 o o - 2 17 o o o 3 16 o o o 3 7 o o o 3 18 o o o 3 17 o o o 4 12 o o o 4 19 o o o 5 7 o o o 5 21 o o o 5 10 o o o 6 12 o o o 6 8 o o o 7 21 o o o 8 12 o o o 8 11 o o o 9 21 o o o 9 14 o o o 10 12 o o o 11 21 o o o 13 18 - o o 13 22 o + o 14 23 o + + 15 20 - o o 19 22 o o o 20 23 o o o 