data_ZrP2(HO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   26.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP2(HO3)2
_chemical_formula_sum   'Zr1 P2 H2 O6'
_cell_volume   679.69
_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
  Zr  Zr0  1  0.0  0.0  0.5  1.0
  P  P1  1  0.67  0.33  0.44  1.0
  P  P2  1  0.33  0.67  0.56  1.0
  H  H3  1  0.67  0.33  0.38  1.0
  H  H4  1  0.33  0.67  0.62  1.0
  O  O5  1  0.36  0.18  0.45  1.0
  O  O6  1  0.82  0.18  0.45  1.0
  O  O7  1  0.82  0.64  0.45  1.0
  O  O8  1  0.18  0.82  0.55  1.0
  O  O9  1  0.18  0.36  0.55  1.0
  O  O10  1  0.64  0.82  0.55  1.0

Zr P P H H O O O O O O 0 10 - - o 0 6 - o o 0 7 - - o 0 8 o - o 0 5 o o o 0 9 o o o 1 5 o o o 1 6 o o o 1 3 o o o 1 7 o o o 2 8 o o o 2 9 o o o 2 10 o o o 2 4 o o o 
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   26.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   ZrP2(HO3)2
_chemical_formula_sum   'Zr1 P2 H2 O6'
_cell_volume   679.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Zr  Zr0  1  0.0  0.0  0.5  1.0
  P  P1  2  0.33  0.67  0.56  1.0
  H  H2  2  0.33  0.67  0.62  1.0
  O  O3  6  0.18  0.36  0.55  1.0
