# generated using pymatgen
data_Ca3CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18946452
_cell_length_b   7.18472243
_cell_length_c   5.02327900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97807843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3CuN3
_chemical_formula_sum   'Ca6 Cu2 N6'
_cell_volume   224.76069336
_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  0.92738800  0.64286400  0.25000000  1.0
  Ca  Ca1  1  0.71520200  0.07303800  0.25000000  1.0
  Ca  Ca2  1  0.35701600  0.28442800  0.25000000  1.0
  Ca  Ca3  1  0.07261200  0.35713600  0.75000000  1.0
  Ca  Ca4  1  0.28479800  0.92696200  0.75000000  1.0
  Ca  Ca5  1  0.64298400  0.71557200  0.75000000  1.0
  Cu  Cu6  1  0.66638800  0.33334700  0.75000000  1.0
  Cu  Cu7  1  0.33361200  0.66665300  0.25000000  1.0
  N  N8  1  0.91355900  0.60946800  0.75000000  1.0
  N  N9  1  0.69617900  0.08659800  0.75000000  1.0
  N  N10  1  0.39111800  0.30429000  0.75000000  1.0
  N  N11  1  0.08644100  0.39053200  0.25000000  1.0
  N  N12  1  0.30382100  0.91340200  0.25000000  1.0
  N  N13  1  0.60888200  0.69571000  0.25000000  1.0