data_[Fe16Ni20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4060]
_cell_length_b [6.6882]
_cell_length_c [19.1345]
_cell_angle_alpha [87.9031]
_cell_angle_beta [83.4518]
_cell_angle_gamma [70.9733]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4Ni5P3]
_chemical_formula_sum '[Fe16 Ni20 P12]'
_cell_volume [529.5744]
_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
[
  Fe  Fe0  1  0.0577  0.0319  0.3948  1
  Fe  Fe1  1  0.0611  0.3936  0.4425  1
  Fe  Fe2  1  0.1436  0.1843  0.9909  1
  Fe  Fe3  1  0.1458  0.9713  0.2726  1
  Fe  Fe4  1  0.2300  0.6039  0.8902  1
  Fe  Fe5  1  0.3205  0.8152  0.0093  1
  Fe  Fe6  1  0.3898  0.3961  0.7764  1
  Fe  Fe7  1  0.3900  0.0321  0.7281  1
  Fe  Fe8  1  0.4791  0.1835  0.3245  1
  Fe  Fe9  1  0.4796  0.9717  0.6059  1
  Fe  Fe10  1  0.6519  0.8156  0.3433  1
  Fe  Fe11  1  0.7238  0.0321  0.0614  1
  Fe  Fe12  1  0.7279  0.3936  0.1092  1
  Fe  Fe13  1  0.8125  0.1838  0.6575  1
  Fe  Fe14  1  0.8170  0.9676  0.9387  1
  Fe  Fe15  1  0.9837  0.8154  0.6767  1
  Ni  Ni16  1  0.0081  0.9479  0.5372  1
  Ni  Ni17  1  0.1217  0.6681  0.1319  1
  Ni  Ni18  1  0.1639  0.0496  0.1296  1
  Ni  Ni19  1  0.2308  0.3889  0.6491  1
  Ni  Ni20  1  0.2560  0.3311  0.2018  1
  Ni  Ni21  1  0.2662  0.6123  0.3500  1
  Ni  Ni22  1  0.3419  0.9494  0.8704  1
  Ni  Ni23  1  0.4544  0.6677  0.4651  1
  Ni  Ni24  1  0.4974  0.0494  0.4629  1
  Ni  Ni25  1  0.5611  0.3892  0.9827  1
  Ni  Ni26  1  0.5614  0.6046  0.2236  1
  Ni  Ni27  1  0.5896  0.3311  0.5351  1
  Ni  Ni28  1  0.5992  0.6120  0.6837  1
  Ni  Ni29  1  0.6746  0.9481  0.2037  1
  Ni  Ni30  1  0.7878  0.6685  0.7983  1
  Ni  Ni31  1  0.8292  0.0506  0.7963  1
  Ni  Ni32  1  0.8942  0.6046  0.5569  1
  Ni  Ni33  1  0.8968  0.3889  0.3157  1
  Ni  Ni34  1  0.9227  0.3311  0.8685  1
  Ni  Ni35  1  0.9336  0.6111  0.0168  1
  P  P36  1  0.0218  0.6640  0.2533  1
  P  P37  1  0.1198  0.2418  0.5527  1
  P  P38  1  0.2481  0.7583  0.7802  1
  P  P39  1  0.2729  0.3393  0.0805  1
  P  P40  1  0.3552  0.6639  0.5868  1
  P  P41  1  0.4540  0.2413  0.8864  1
  P  P42  1  0.5825  0.7570  0.1131  1
  P  P43  1  0.6072  0.3396  0.4136  1
  P  P44  1  0.6916  0.6620  0.9194  1
  P  P45  1  0.7863  0.2417  0.2196  1
  P  P46  1  0.9156  0.7568  0.4464  1
  P  P47  1  0.9405  0.3385  0.7468  1
]