# generated using pymatgen
data_Ca3NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14004300
_cell_length_b   7.14006010
_cell_length_c   5.00902300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00016746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3NiN3
_chemical_formula_sum   'Ca6 Ni2 N6'
_cell_volume   221.14932572
_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  0.91803300  0.63861600  0.25000000  1.0
  Ca  Ca1  1  0.72058300  0.08196600  0.25000000  1.0
  Ca  Ca2  1  0.36138200  0.27941800  0.25000000  1.0
  Ca  Ca3  1  0.08196700  0.36138400  0.75000000  1.0
  Ca  Ca4  1  0.27941700  0.91803400  0.75000000  1.0
  Ca  Ca5  1  0.63861800  0.72058200  0.75000000  1.0
  Ni  Ni6  1  0.66666600  0.33333300  0.75000000  1.0
  Ni  Ni7  1  0.33333400  0.66666700  0.25000000  1.0
  N  N8  1  0.90169100  0.60015400  0.75000000  1.0
  N  N9  1  0.69846300  0.09830900  0.75000000  1.0
  N  N10  1  0.39984900  0.30153800  0.75000000  1.0
  N  N11  1  0.09830900  0.39984600  0.25000000  1.0
  N  N12  1  0.30153700  0.90169100  0.25000000  1.0
  N  N13  1  0.60015100  0.69846200  0.25000000  1.0