# generated using pymatgen
data_Ca5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34135600
_cell_length_b   7.33416400
_cell_length_c   6.21807200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5CuN4
_chemical_formula_sum   'Ca10 Cu2 N8'
_cell_volume   380.40220034
_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  0.53885600  0.51923900  0.26007300  1.0
  Ca  Ca1  1  0.96114400  0.51923900  0.26007300  1.0
  Ca  Ca2  1  0.53885600  0.98076100  0.26007300  1.0
  Ca  Ca3  1  0.96114400  0.98076100  0.26007300  1.0
  Ca  Ca4  1  0.46114400  0.48076100  0.73992700  1.0
  Ca  Ca5  1  0.03885600  0.48076100  0.73992700  1.0
  Ca  Ca6  1  0.46114400  0.01923900  0.73992700  1.0
  Ca  Ca7  1  0.03885600  0.01923900  0.73992700  1.0
  Ca  Ca8  1  0.75000000  0.75000000  0.75516400  1.0
  Ca  Ca9  1  0.25000000  0.25000000  0.24483600  1.0
  Cu  Cu10  1  0.75000000  0.25000000  0.98321100  1.0
  Cu  Cu11  1  0.25000000  0.75000000  0.01678900  1.0
  N  N12  1  0.75000000  0.00243200  0.98173700  1.0
  N  N13  1  0.75000000  0.49756800  0.98173700  1.0
  N  N14  1  0.25000000  0.99756800  0.01826300  1.0
  N  N15  1  0.25000000  0.50243200  0.01826300  1.0
  N  N16  1  0.52918300  0.75000000  0.52851500  1.0
  N  N17  1  0.97081700  0.75000000  0.52851500  1.0
  N  N18  1  0.47081700  0.25000000  0.47148500  1.0
  N  N19  1  0.02918300  0.25000000  0.47148500  1.0