data_[V12Pd6S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.9899]
_cell_length_b [6.9899]
_cell_length_c [17.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [V2PdS4]
_chemical_formula_sum '[V12 Pd6 S24]'
_cell_volume [738.8364]
_cell_formula_units_Z [6]
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
[
  V  V0  9  0.0212  0.5106  0.8714  1.0
  V  V1  3  0.0000  0.0000  0.3944  1.0
  Pd  Pd2  3  0.0000  0.0000  0.7392  1.0
  Pd  Pd3  3  0.0000  0.0000  0.9919  1.0
  S  S4  9  0.0106  0.5053  0.1331  1.0
  S  S5  9  0.1877  0.3754  0.9595  1.0
  S  S6  3  0.0000  0.0000  0.1250  1.0
  S  S7  3  0.0000  0.0000  0.6059  1.0
]