# generated using pymatgen
data_NiH3C5NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83548150
_cell_length_b   7.83548150
_cell_length_c   8.61288341
_cell_angle_alpha   63.01478975
_cell_angle_beta   63.01478975
_cell_angle_gamma   60.00696185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3C5NO6
_chemical_formula_sum   'Ni2 H6 C10 N2 O12'
_cell_volume   390.07181704
_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
  Ni  Ni0  1  0.00067700  0.50054500  0.99995400  1.0
  Ni  Ni1  1  0.50054500  0.00067700  0.49995400  1.0
  H  H2  1  0.35062600  0.25028900  0.75003600  1.0
  H  H3  1  0.75129400  0.65268200  0.74828400  1.0
  H  H4  1  0.14997400  0.85011800  0.75158300  1.0
  H  H5  1  0.25028900  0.35062600  0.25003600  1.0
  H  H6  1  0.85011800  0.14997400  0.25158300  1.0
  H  H7  1  0.65268200  0.75129400  0.24828400  1.0
  C  C8  1  0.20999000  0.25011100  0.75009100  1.0
  C  C9  1  0.75040100  0.79335600  0.74950200  1.0
  C  C10  1  0.29079600  0.70936300  0.75023800  1.0
  C  C11  1  0.25011100  0.20999000  0.25009100  1.0
  C  C12  1  0.70936300  0.29079600  0.25023800  1.0
  C  C13  1  0.79335600  0.75040100  0.24950200  1.0
  C  C14  1  0.69585500  0.21513800  0.91965300  1.0
  C  C15  1  0.21513800  0.69585500  0.41965300  1.0
  C  C16  1  0.33223100  0.80356600  0.08036100  1.0
  C  C17  1  0.80356600  0.33223100  0.58036100  1.0
  N  N18  1  0.74988600  0.27381400  0.75022100  1.0
  N  N19  1  0.27381400  0.74988600  0.25022100  1.0
  O  O20  1  0.03524300  0.34498700  0.84562900  1.0
  O  O21  1  0.84550000  0.77713200  0.84497100  1.0
  O  O22  1  0.27593700  0.53474500  0.84505600  1.0
  O  O23  1  0.34498700  0.03524300  0.34562900  1.0
  O  O24  1  0.53474500  0.27593700  0.34505600  1.0
  O  O25  1  0.77713200  0.84550000  0.34497100  1.0
  O  O26  1  0.96783800  0.65447600  0.15520100  1.0
  O  O27  1  0.15513200  0.22444500  0.15546700  1.0
  O  O28  1  0.72535200  0.46519900  0.15349200  1.0
  O  O29  1  0.65447600  0.96783800  0.65520100  1.0
  O  O30  1  0.46519900  0.72535200  0.65349200  1.0
  O  O31  1  0.22444500  0.15513200  0.65546700  1.0