# generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53664095
_cell_length_b   6.53664095
_cell_length_c   6.53664095
_cell_angle_alpha   127.15593043
_cell_angle_beta   104.72906450
_cell_angle_gamma   98.15000037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2O
_chemical_formula_sum   'H16 O8'
_cell_volume   198.85390627
_cell_formula_units_Z   8
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
  H  H0  1  0.60126400  0.85126400  0.75000000  1.0
  H  H1  1  0.89873600  0.14873600  0.75000000  1.0
  H  H2  1  0.39873600  0.14873600  0.25000000  1.0
  H  H3  1  0.10126400  0.85126400  0.25000000  1.0
  H  H4  1  0.75000000  0.75000200  0.50000200  1.0
  H  H5  1  0.75000000  0.24999800  0.99999800  1.0
  H  H6  1  0.25000000  0.24999800  0.49999800  1.0
  H  H7  1  0.25000000  0.75000200  0.00000200  1.0
  H  H8  1  0.50000000  0.50000000  0.00000000  1.0
  H  H9  1  0.00000000  0.50000000  0.50000000  1.0
  H  H10  1  0.75000000  0.00000000  0.75000000  1.0
  H  H11  1  0.25000000  0.00000000  0.25000000  1.0
  H  H12  1  0.50000000  0.50000000  0.50000000  1.0
  H  H13  1  0.00000000  0.50000000  0.00000000  1.0
  H  H14  1  0.00000000  0.00000000  0.50000000  1.0
  H  H15  1  0.50000000  0.00000000  0.00000000  1.0
  O  O16  1  0.56434100  0.68195900  0.49890200  1.0
  O  O17  1  0.81694400  0.31804100  0.88238300  1.0
  O  O18  1  0.93565900  0.93456100  0.61761700  1.0
  O  O19  1  0.68305600  0.06543900  0.00109800  1.0
  O  O20  1  0.43565900  0.31804100  0.50109800  1.0
  O  O21  1  0.18305600  0.68195900  0.11761700  1.0
  O  O22  1  0.06434100  0.06543900  0.38238300  1.0
  O  O23  1  0.31694400  0.93456100  0.99890200  1.0