data_[Te3Pd6S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6771]
_cell_length_b [3.6771]
_cell_length_c [19.6731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TePd2S]
_chemical_formula_sum '[Te3 Pd6 S3]'
_cell_volume [230.3633]
_cell_formula_units_Z [3]
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
[
  Te  Te0  3  0.0000  0.0000  0.6700  1
  Pd  Pd1  3  0.0000  0.0000  0.0933  1
  Pd  Pd2  3  0.0000  0.0000  0.2397  1
  S  S3  3  0.0000  0.0000  0.4970  1
]