data_[Nb16P8Au4S80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.6699]
_cell_length_b [7.8248]
_cell_length_c [13.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb4P2AuS20]
_chemical_formula_sum '[Nb16 P8 Au4 S80]'
_cell_volume [2636.4645]
_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
[
  Nb  Nb0  8  0.1400  0.4334  0.7228  1
  Nb  Nb1  8  0.1408  0.4410  0.0055  1
  P  P2  8  0.1021  0.1089  0.8644  1
  Au  Au3  4  0.0000  0.0000  0.0000  1
  S  S4  8  0.0481  0.0823  0.3609  1
  S  S5  8  0.0704  0.3562  0.8595  1
  S  S6  8  0.0712  0.3766  0.5783  1
  S  S7  8  0.0719  0.3798  0.1377  1
  S  S8  8  0.1449  0.1039  0.7367  1
  S  S9  8  0.1488  0.1150  0.9946  1
  S  S10  8  0.1570  0.3427  0.3637  1
  S  S11  8  0.2083  0.3673  0.5975  1
  S  S12  8  0.2093  0.3832  0.1417  1
  S  S13  8  0.2097  0.4578  0.8696  1
]