data_[Bi4Pd16S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0415]
_cell_length_b [5.5208]
_cell_length_c [4.8984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BiPd4S]
_chemical_formula_sum '[Bi4 Pd16 S4]'
_cell_volume [424.3667]
_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
[
  Bi  Bi0  4  0.0000  0.2260  0.2500  1.0
  Pd  Pd1  8  0.1000  0.3491  0.8173  1.0
  Pd  Pd2  8  0.1758  0.1345  0.3569  1.0
  S  S3  4  0.2500  0.2500  0.0000  1.0
]