# generated using pymatgen
data_NiH3(CN2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84632686
_cell_length_b   7.82975758
_cell_length_c   9.02347744
_cell_angle_alpha   87.01744104
_cell_angle_beta   81.97663642
_cell_angle_gamma   68.03408630
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3(CN2)4
_chemical_formula_sum   'Ni2 H6 C8 N16'
_cell_volume   379.31790732
_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  0.19051375  0.61888318  -0.00001543  1
  Ni  Ni1  1  0.80949038  0.38111208  1.00001578  1
  H  H2  1  0.93826497  0.70336643  0.34534027  1
  H  H3  1  0.35820122  0.70317385  0.65455106  1
  H  H4  1  0.06173241  0.29663529  0.65466288  1
  H  H5  1  0.64179970  0.29682802  0.34544600  1
  H  H6  1  0.72595098  0.00021490  0.48566143  1
  H  H7  1  0.27404741  0.99978636  0.51433853  1
  C  C8  1  0.90433226  0.83452552  0.28839612  1
  C  C9  1  0.26104730  0.83434860  0.71156153  1
  C  C10  1  0.09566773  0.16547479  0.71160461  1
  C  C11  1  0.73895228  0.16565164  0.28843797  1
  C  C12  1  0.78518090  0.00011326  0.36549539  1
  C  C13  1  0.21481775  0.99988790  0.63450468  1
  C  C14  1  0.94559633  0.00001706  0.07624871  1
  C  C15  1  0.05440374  0.99998048  0.92375118  1
  N  N16  1  0.98055394  0.83364841  0.13915063  1
  N  N17  1  0.18565660  0.83354653  0.86079533  1
  N  N18  1  0.01944727  0.16634981  0.86085045  1
  N  N19  1  0.81434413  0.16645171  0.13920422  1
  N  N20  1  0.08553354  0.42329646  0.12542829  1
  N  N21  1  0.49117864  0.42331968  0.87459965  1
  N  N22  1  0.91447428  0.57669768  0.87457246  1
  N  N23  1  0.50882243  0.57667647  0.12539799  1
  N  N24  1  0.12569331  0.35940230  0.24844627  1
  N  N25  1  0.51499323  0.35932794  0.75160838  1
  N  N26  1  0.87430533  0.64059927  0.75155825  1
  N  N27  1  0.48500989  0.64067245  0.24838699  1
  N  N28  1  0.16401426  0.30066923  0.36781531  1
  N  N29  1  0.53532690  0.30053017  0.63226512  1
  N  N30  1  0.83597603  0.69933750  0.63218998  1
  N  N31  1  0.46467653  0.69947723  0.36772836  1
