data_[Cu2Pd6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4112]
_cell_length_b [4.4037]
_cell_length_c [6.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CuPd3S]
_chemical_formula_sum '[Cu2 Pd6 S2]'
_cell_volume [153.0282]
_cell_formula_units_Z [2]
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  0.1130  0.4218  0.3006  1.0
  Pd  Pd1  2  0.1721  0.4117  0.7186  1.0
  Pd  Pd2  2  0.2104  0.9185  0.0132  1.0
  Pd  Pd3  2  0.3181  0.9056  0.4768  1.0
  S  S4  2  0.4855  0.2204  0.2107  1.0
]