# generated using pymatgen
data_CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19616705
_cell_length_b   5.75726453
_cell_length_c   39.10746861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu
_chemical_formula_sum   'Ca20 Cu20'
_cell_volume   944.77557940
_cell_formula_units_Z   20
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  0.75000000  0.37709212  0.53572371  1.0
  Ca  Ca1  1  0.25000000  0.37259523  0.76425125  1.0
  Ca  Ca2  1  0.25000000  0.62290788  0.46427629  1.0
  Ca  Ca3  1  0.75000000  0.37334910  0.13590275  1.0
  Ca  Ca4  1  0.25000000  0.62665090  0.86409725  1.0
  Ca  Ca5  1  0.25000000  0.12740477  0.26425125  1.0
  Ca  Ca6  1  0.75000000  0.12665090  0.63590275  1.0
  Ca  Ca7  1  0.25000000  0.87709212  0.96427629  1.0
  Ca  Ca8  1  0.25000000  0.62331971  0.66380645  1.0
  Ca  Ca9  1  0.75000000  0.62740477  0.23574875  1.0
  Ca  Ca10  1  0.25000000  0.87334910  0.36409725  1.0
  Ca  Ca11  1  0.75000000  0.87259523  0.73574875  1.0
  Ca  Ca12  1  0.75000000  0.37805493  0.93595575  1.0
  Ca  Ca13  1  0.25000000  0.87668029  0.16380645  1.0
  Ca  Ca14  1  0.75000000  0.12194507  0.43595575  1.0
  Ca  Ca15  1  0.75000000  0.12331971  0.83619355  1.0
  Ca  Ca16  1  0.25000000  0.62194507  0.06404425  1.0
  Ca  Ca17  1  0.75000000  0.12290788  0.03572371  1.0
  Ca  Ca18  1  0.75000000  0.37668029  0.33619355  1.0
  Ca  Ca19  1  0.25000000  0.87805493  0.56404425  1.0
  Cu  Cu20  1  0.25000000  0.39994390  0.59427024  1.0
  Cu  Cu21  1  0.25000000  0.85047735  0.79454156  1.0
  Cu  Cu22  1  0.25000000  0.64952265  0.29454156  1.0
  Cu  Cu23  1  0.75000000  0.85093228  0.30561954  1.0
  Cu  Cu24  1  0.75000000  0.89840493  0.10532134  1.0
  Cu  Cu25  1  0.75000000  0.35047735  0.70545844  1.0
  Cu  Cu26  1  0.25000000  0.10159507  0.89467866  1.0
  Cu  Cu27  1  0.75000000  0.60005610  0.40572976  1.0
  Cu  Cu28  1  0.75000000  0.89994390  0.90572976  1.0
  Cu  Cu29  1  0.75000000  0.60159507  0.60532134  1.0
  Cu  Cu30  1  0.75000000  0.59973706  0.00588438  1.0
  Cu  Cu31  1  0.25000000  0.10005610  0.09427024  1.0
  Cu  Cu32  1  0.75000000  0.64906772  0.80561954  1.0
  Cu  Cu33  1  0.25000000  0.09973706  0.49411562  1.0
  Cu  Cu34  1  0.75000000  0.90026294  0.50588438  1.0
  Cu  Cu35  1  0.25000000  0.39840493  0.39467866  1.0
  Cu  Cu36  1  0.25000000  0.40026294  0.99411562  1.0
  Cu  Cu37  1  0.25000000  0.14906772  0.69438046  1.0
  Cu  Cu38  1  0.25000000  0.35093228  0.19438046  1.0
  Cu  Cu39  1  0.75000000  0.14952265  0.20545844  1.0