data_[Cu4P40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1981]
_cell_length_b [11.5817]
_cell_length_c [11.9592]
_cell_angle_alpha [67.5035]
_cell_angle_beta [83.2724]
_cell_angle_gamma [83.8375]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuP10]
_chemical_formula_sum '[Cu4 P40]'
_cell_volume [912.6620]
_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
[
  Cu  Cu0  2  0.2268  0.8217  0.2533  1
  Cu  Cu1  2  0.2304  0.1191  0.9655  1
  P  P2  2  0.0563  0.3212  0.4203  1
  P  P3  2  0.0571  0.5484  0.1924  1
  P  P4  2  0.0640  0.8319  0.9643  1
  P  P5  2  0.0696  0.1052  0.7013  1
  P  P6  2  0.1625  0.8997  0.7660  1
  P  P7  2  0.1674  0.6324  0.0006  1
  P  P8  2  0.1728  0.1279  0.5109  1
  P  P9  2  0.1853  0.3548  0.2344  1
  P  P10  2  0.2288  0.4383  0.4761  1
  P  P11  2  0.2424  0.6101  0.2933  1
  P  P12  2  0.2522  0.2083  0.7560  1
  P  P13  2  0.2533  0.9053  0.0454  1
  P  P14  2  0.4741  0.9073  0.7683  1
  P  P15  2  0.4774  0.6379  0.0110  1
  P  P16  2  0.4794  0.4288  0.7938  1
  P  P17  2  0.4829  0.1462  0.5132  1
  P  P18  2  0.4886  0.1600  0.0328  1
  P  P19  2  0.4896  0.6504  0.5593  1
  P  P20  2  0.4930  0.8849  0.2935  1
  P  P21  2  0.4973  0.3703  0.2499  1
]