data_[Cu2Pd4S12]
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 [C2/m]
_cell_length_a [6.4953]
_cell_length_b [11.4405]
_cell_length_c [4.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(PdS3)2]
_chemical_formula_sum '[Cu2 Pd4 S12]'
_cell_volume [340.4347]
_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  0.0000  0.0000  0.0000  1
  Pd  Pd1  4  0.0000  0.3372  0.5000  1
  S  S2  8  0.2073  0.1999  0.8180  1
  S  S3  4  0.1761  0.5000  0.7505  1
]