data_BaP2(HO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2(HO)4
_chemical_formula_sum   'Ba2 P4 H8 O8'
_cell_volume   288.17
_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
  Ba  Ba0  1  0.09  0.0  0.06  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  P  P18  1  0.09  0.67  0.06  1.0
  P  P19  1  0.09  0.33  0.06  1.0
  P  P20  1  0.09  0.28  0.0  1.0
  P  P21  1  0.09  0.72  0.0  1.0
  H  H2  1  0.87  0.56  0.27  1.0
  H  H3  1  0.32  0.44  0.27  1.0
  H  H4  1  0.87  0.44  0.85  1.0
  H  H5  1  0.32  0.56  0.85  1.0
  H  H6  1  0.87  0.83  0.34  1.0
  H  H7  1  0.32  0.17  0.34  1.0
  H  H8  1  0.87  0.17  0.79  1.0
  H  H9  1  0.32  0.83  0.79  1.0
  O  O10  1  0.26  0.49  0.15  1.0
  O  O11  1  0.93  0.51  0.15  1.0
  O  O12  1  0.26  0.51  0.97  1.0
  O  O13  1  0.93  0.49  0.97  1.0
  O  O14  1  0.16  0.51  0.21  1.0
  O  O15  1  0.02  0.49  0.21  1.0
  O  O16  1  0.16  0.49  0.91  1.0
  O  O17  1  0.02  0.51  0.91  1.0

data_BaP2(HO)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.12
_cell_length_b   6.19
_cell_length_c   8.21
_cell_angle_alpha   112.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2(HO)4
_chemical_formula_sum   'Ba2 P4 H8 O8'
_cell_volume   288.17
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.06  0.0  0.09  1.0
  P  P2  1  0.0  0.72  0.81  1.0
  P  P3  1  0.0  0.28  0.38  1.0
  P  P4  1  0.06  0.33  0.42  1.0
  P  P5  1  0.06  0.67  0.77  1.0
  H  H6  1  0.27  0.44  0.31  1.0
  H  H7  1  0.27  0.56  0.88  1.0
  H  H8  1  0.34  0.17  0.04  1.0
  H  H9  1  0.34  0.83  0.15  1.0
  H  H10  1  0.79  0.17  0.49  1.0
  H  H11  1  0.79  0.83  0.7  1.0
  H  H12  1  0.85  0.44  0.76  1.0
  H  H13  1  0.85  0.56  0.43  1.0
  O  O14  1  0.15  0.49  0.42  1.0
  O  O15  1  0.15  0.51  0.77  1.0
  O  O16  1  0.21  0.49  0.65  1.0
  O  O17  1  0.21  0.51  0.53  1.0
  O  O18  1  0.91  0.49  0.51  1.0
  O  O19  1  0.91  0.51  0.67  1.0
  O  O20  1  0.97  0.49  0.75  1.0
  O  O21  1  0.97  0.51  0.44  1.0

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