# generated using pymatgen
data_BaCuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59300466
_cell_length_b   7.74520537
_cell_length_c   9.56143789
_cell_angle_alpha   101.95644162
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.16545917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuN
_chemical_formula_sum   'Ba6 Cu6 N6'
_cell_volume   376.59913720
_cell_formula_units_Z   6
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  0.06936746  0.66222492  0.37039360  1.0
  Ba  Ba1  1  0.40714254  0.33777508  0.12960640  1.0
  Ba  Ba2  1  0.93063254  0.33777508  0.62960640  1.0
  Ba  Ba3  1  0.59285746  0.66222492  0.87039360  1.0
  Ba  Ba4  1  0.71814118  -0.00000000  0.25000000  1.0
  Ba  Ba5  1  0.28185882  0.00000000  0.75000000  1.0
  Cu  Cu6  1  0.15793825  0.85195485  0.05880312  1.0
  Cu  Cu7  1  0.30598340  0.14804515  0.44119688  1.0
  Cu  Cu8  1  0.84206175  0.14804515  0.94119688  1.0
  Cu  Cu9  1  0.69401660  0.85195485  0.55880312  1.0
  Cu  Cu10  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.50000000  0.50000000  1.0
  N  N12  1  0.29737771  0.68227275  0.10546399  1.0
  N  N13  1  0.61510495  0.31772725  0.39453601  1.0
  N  N14  1  0.70262229  0.31772725  0.89453601  1.0
  N  N15  1  0.38489505  0.68227275  0.60546399  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0