# generated using pymatgen
data_BaCa3(CuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20826900
_cell_length_b   8.38334900
_cell_length_c   12.49616600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3(CuN2)2
_chemical_formula_sum   'Ba4 Ca12 Cu8 N16'
_cell_volume   859.89596820
_cell_formula_units_Z   4
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  0.72233500  0.73699700  0.10163500  1.0
  Ba  Ba1  1  0.27766500  0.23699700  0.89836500  1.0
  Ba  Ba2  1  0.77766500  0.73699700  0.60163500  1.0
  Ba  Ba3  1  0.22233500  0.23699700  0.39836500  1.0
  Ca  Ca4  1  0.92709100  0.35738200  0.17059000  1.0
  Ca  Ca5  1  0.12274100  0.91428100  0.16395800  1.0
  Ca  Ca6  1  0.62274100  0.41428100  0.33604200  1.0
  Ca  Ca7  1  0.37725900  0.91428100  0.66395800  1.0
  Ca  Ca8  1  0.07290900  0.85738200  0.82941000  1.0
  Ca  Ca9  1  0.87725900  0.41428100  0.83604200  1.0
  Ca  Ca10  1  0.57290900  0.35738200  0.67059000  1.0
  Ca  Ca11  1  0.39851600  0.63013300  0.83546800  1.0
  Ca  Ca12  1  0.10148400  0.63013300  0.33546800  1.0
  Ca  Ca13  1  0.60148400  0.13013300  0.16453200  1.0
  Ca  Ca14  1  0.42709100  0.85738200  0.32941000  1.0
  Ca  Ca15  1  0.89851600  0.13013300  0.66453200  1.0
  Cu  Cu16  1  0.58683400  0.09819500  0.48724400  1.0
  Cu  Cu17  1  0.41316600  0.59819500  0.51275600  1.0
  Cu  Cu18  1  0.91316600  0.09819500  0.98724400  1.0
  Cu  Cu19  1  0.89281400  0.40812400  0.50278100  1.0
  Cu  Cu20  1  0.60718600  0.40812400  0.00278100  1.0
  Cu  Cu21  1  0.08683400  0.59819500  0.01275600  1.0
  Cu  Cu22  1  0.10718600  0.90812400  0.49721900  1.0
  Cu  Cu23  1  0.39281400  0.90812400  0.99721900  1.0
  N  N24  1  0.57317800  0.40849000  0.85985500  1.0
  N  N25  1  0.34802200  0.91393600  0.85535100  1.0
  N  N26  1  0.03473000  0.63641300  0.14991700  1.0
  N  N27  1  0.61997800  0.06289100  0.62627800  1.0
  N  N28  1  0.15197800  0.91393600  0.35535100  1.0
  N  N29  1  0.88002200  0.06289100  0.12627800  1.0
  N  N30  1  0.11997800  0.56289100  0.87372200  1.0
  N  N31  1  0.65197800  0.41393600  0.14464900  1.0
  N  N32  1  0.84802200  0.41393600  0.64464900  1.0
  N  N33  1  0.53473000  0.13641300  0.35008300  1.0
  N  N34  1  0.92682200  0.40849000  0.35985500  1.0
  N  N35  1  0.38002200  0.56289100  0.37372200  1.0
  N  N36  1  0.46527000  0.63641300  0.64991700  1.0
  N  N37  1  0.96527000  0.13641300  0.85008300  1.0
  N  N38  1  0.42682200  0.90849000  0.14014500  1.0
  N  N39  1  0.07317800  0.90849000  0.64014500  1.0