# generated using pymatgen
data_Ca3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59379126
_cell_length_b   6.76006741
_cell_length_c   8.25061829
_cell_angle_alpha   107.99425309
_cell_angle_beta   106.54276777
_cell_angle_gamma   94.61176762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ni3N5
_chemical_formula_sum   'Ca6 Ni6 N10'
_cell_volume   279.55730167
_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
  Ca  Ca0  1  0.80744900  0.40735900  0.60579800  1.0
  Ca  Ca1  1  0.19255100  0.59264100  0.39420200  1.0
  Ca  Ca2  1  0.66922200  0.87408700  0.87827400  1.0
  Ca  Ca3  1  0.33077800  0.12591300  0.12172600  1.0
  Ca  Ca4  1  0.65365500  0.67520900  0.19641200  1.0
  Ca  Ca5  1  0.34634500  0.32479100  0.80358800  1.0
  Ni  Ni6  1  0.90517900  0.32113200  0.97245100  1.0
  Ni  Ni7  1  0.09482100  0.67886800  0.02754900  1.0
  Ni  Ni8  1  0.69601300  0.94317900  0.56280500  1.0
  Ni  Ni9  1  0.30398700  0.05682100  0.43719500  1.0
  Ni  Ni10  1  0.11184900  0.87143600  0.71195300  1.0
  Ni  Ni11  1  0.88815100  0.12856400  0.28804700  1.0
  N  N12  1  0.95245200  0.10262200  0.78768600  1.0
  N  N13  1  0.04754800  0.89737800  0.21231400  1.0
  N  N14  1  0.82808200  0.69329000  0.50562800  1.0
  N  N15  1  0.17191800  0.30671000  0.49437200  1.0
  N  N16  1  0.74965900  0.53334800  0.89903600  1.0
  N  N17  1  0.25034100  0.46665200  0.10096400  1.0
  N  N18  1  0.38088500  0.94717200  0.62621700  1.0
  N  N19  1  0.61911500  0.05282800  0.37378300  1.0
  N  N20  1  0.26102400  0.76655400  0.89420000  1.0
  N  N21  1  0.73897600  0.23344600  0.10580000  1.0