# generated using pymatgen
data_CaCuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91002813
_cell_length_b   3.83720951
_cell_length_c   6.75468917
_cell_angle_alpha   89.99999430
_cell_angle_beta   110.05152283
_cell_angle_gamma   77.56503889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuN
_chemical_formula_sum   'Ca4 Cu4 N4'
_cell_volume   211.16543956
_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
  Ca  Ca0  1  0.51416900  0.74291600  0.81343700  1.0
  Ca  Ca1  1  0.48583200  0.25708400  0.18656300  1.0
  Ca  Ca2  1  0.10740100  0.44629900  0.83720000  1.0
  Ca  Ca3  1  0.89259900  0.55370100  0.16280000  1.0
  Cu  Cu4  1  0.72898500  0.63550700  0.48895500  1.0
  Cu  Cu5  1  0.27101500  0.36449300  0.51104500  1.0
  Cu  Cu6  1  0.18811700  0.90594200  0.22474600  1.0
  Cu  Cu7  1  0.81188300  0.09405800  0.77525400  1.0
  N  N8  1  0.80518200  0.59740900  0.78671800  1.0
  N  N9  1  0.19481800  0.40259100  0.21328200  1.0
  N  N10  1  0.35884400  0.32057800  0.80138500  1.0
  N  N11  1  0.64115600  0.67942200  0.19861600  1.0