data_[Na4Cu1P6H22N6O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2177]
_cell_length_b [9.3997]
_cell_length_c [9.7637]
_cell_angle_alpha [67.4797]
_cell_angle_beta [71.7383]
_cell_angle_gamma [60.7005]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4CuP6H22(N3O11)2]
_chemical_formula_sum '[Na4 Cu1 P6 H22 N6 O22]'
_cell_volume [673.0984]
_cell_formula_units_Z [1]
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
[
  Na  Na0  2  0.0555  0.8931  0.8872  1
  Na  Na1  2  0.3371  0.2038  0.4010  1
  Cu  Cu2  1  0.0000  0.5000  0.5000  1
  P  P3  2  0.0751  0.5855  0.7377  1
  P  P4  2  0.1849  0.2296  0.7864  1
  P  P5  2  0.4399  0.3471  0.7592  1
  H  H6  2  0.0319  0.3827  0.9626  1
  H  H7  2  0.2326  0.5585  0.2094  1
  H  H8  2  0.2391  0.1797  0.1740  1
  H  H9  2  0.2761  0.9179  0.5833  1
  H  H10  2  0.2985  0.5694  0.3328  1
  H  H11  2  0.3202  0.5801  0.5679  1
  H  H12  2  0.3496  0.5653  0.9405  1
  H  H13  2  0.3816  0.6772  0.0040  1
  H  H14  2  0.3896  0.2246  0.0755  1
  H  H15  2  0.3995  0.8266  0.4631  1
  H  H16  2  0.4724  0.0678  0.8170  1
  N  N17  2  0.0634  0.4040  0.8474  1
  N  N18  2  0.2830  0.5263  0.6788  1
  N  N19  2  0.3808  0.1916  0.7924  1
  O  O20  2  0.0031  0.2885  0.1701  1
  O  O21  2  0.0072  0.0150  0.5530  1
  O  O22  2  0.0081  0.3485  0.4006  1
  O  O23  2  0.1419  0.0843  0.8907  1
  O  O24  2  0.1649  0.2838  0.6216  1
  O  O25  2  0.2515  0.5045  0.3143  1
  O  O26  2  0.2934  0.6701  0.9736  1
  O  O27  2  0.3576  0.1513  0.1735  1
  O  O28  2  0.3876  0.8961  0.5240  1
  O  O29  2  0.4010  0.6785  0.3569  1
  O  O30  2  0.4471  0.3577  0.9090  1
]