data_[Ni3H4O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1104]
_cell_length_b [3.1104]
_cell_length_c [11.8419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni3H4O5]
_chemical_formula_sum '[Ni3 H4 O5]'
_cell_volume [99.2198]
_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
[
  Ni  Ni0  2  0.3333  0.6667  0.8991  1.0
  Ni  Ni1  1  0.0000  0.0000  0.5000  1.0
  H  H2  2  0.3333  0.6667  0.2698  1.0
  H  H3  2  0.3333  0.6667  0.6696  1.0
  O  O4  2  0.3333  0.6667  0.5875  1.0
  O  O5  2  0.3333  0.6667  0.1877  1.0
  O  O6  1  0.0000  0.0000  0.0000  1.0
]