data_[Bi4Pd8S1]
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 [Pmm2]
_cell_length_a [3.7947]
_cell_length_b [4.4297]
_cell_length_c [15.0145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Bi4Pd8S]
_chemical_formula_sum '[Bi4 Pd8 S1]'
_cell_volume [252.3840]
_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
[
  Bi  Bi0  1  0.0000  0.0000  0.9324  1
  Bi  Bi1  1  0.0000  0.5000  0.1163  1
  Bi  Bi2  1  0.5000  0.0000  0.3774  1
  Bi  Bi3  1  0.5000  0.5000  0.5689  1
  Pd  Pd4  1  0.0000  0.0000  0.2328  1
  Pd  Pd5  1  0.0000  0.0000  0.5372  1
  Pd  Pd6  1  0.0000  0.5000  0.4131  1
  Pd  Pd7  1  0.0000  0.5000  0.7607  1
  Pd  Pd8  1  0.5000  0.0000  0.0824  1
  Pd  Pd9  1  0.5000  0.0000  0.7933  1
  Pd  Pd10  1  0.5000  0.5000  0.2591  1
  Pd  Pd11  1  0.5000  0.5000  0.9265  1
  S  S12  1  0.0000  0.0000  0.6968  1
]