# generated using pymatgen
data_Ba3CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09362701
_cell_length_b   8.09295231
_cell_length_c   5.70415600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99708753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CuN3
_chemical_formula_sum   'Ba6 Cu2 N6'
_cell_volume   323.58243471
_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
  Ba  Ba0  1  0.92758300  0.63724900  0.25000000  1.0
  Ba  Ba1  1  0.70959900  0.07238400  0.25000000  1.0
  Ba  Ba2  1  0.36284200  0.29035900  0.25000000  1.0
  Ba  Ba3  1  0.07241700  0.36275100  0.75000000  1.0
  Ba  Ba4  1  0.29040100  0.92761600  0.75000000  1.0
  Ba  Ba5  1  0.63715800  0.70964100  0.75000000  1.0
  Cu  Cu6  1  0.66665700  0.33332600  0.75000000  1.0
  Cu  Cu7  1  0.33334300  0.66667400  0.25000000  1.0
  N  N8  1  0.88991200  0.57955700  0.75000000  1.0
  N  N9  1  0.68965400  0.11009000  0.75000000  1.0
  N  N10  1  0.42044400  0.31038800  0.75000000  1.0
  N  N11  1  0.11008800  0.42044300  0.25000000  1.0
  N  N12  1  0.31034600  0.88991000  0.25000000  1.0
  N  N13  1  0.57955600  0.68961200  0.25000000  1.0