# generated using pymatgen
data_Ca3TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51409400
_cell_length_b   7.51395437
_cell_length_c   4.97877100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99974637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3TiN3
_chemical_formula_sum   'Ca6 Ti2 N6'
_cell_volume   243.44399710
_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  0.90879600  0.65210700  0.25000000  1.0
  Ca  Ca1  1  0.74331300  0.09121100  0.25000000  1.0
  Ca  Ca2  1  0.34789100  0.25667800  0.25000000  1.0
  Ca  Ca3  1  0.09120400  0.34789300  0.75000000  1.0
  Ca  Ca4  1  0.25668800  0.90878900  0.75000000  1.0
  Ca  Ca5  1  0.65210900  0.74332200  0.75000000  1.0
  Ti  Ti6  1  0.66667200  0.33334700  0.75000000  1.0
  Ti  Ti7  1  0.33332800  0.66665300  0.25000000  1.0
  N  N8  1  0.88505500  0.61108000  0.75000000  1.0
  N  N9  1  0.72601800  0.11493600  0.75000000  1.0
  N  N10  1  0.38889400  0.27396800  0.75000000  1.0
  N  N11  1  0.11494500  0.38892000  0.25000000  1.0
  N  N12  1  0.27398200  0.88506400  0.25000000  1.0
  N  N13  1  0.61110600  0.72603200  0.25000000  1.0