data_[V9Fe3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5946]
_cell_length_b [5.5946]
_cell_length_c [16.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [V3FeS6]
_chemical_formula_sum '[V9 Fe3 S18]'
_cell_volume [452.3389]
_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
[
  V  V0  6  0.0000  0.0000  0.3311  1.0
  V  V1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  3  -0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0010  0.6649  0.2462  1.0
]