data_[Al3V3Cr6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0629]
_cell_length_b [6.0629]
_cell_length_c [16.2639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [AlV(CrS3)2]
_chemical_formula_sum '[Al3 V3 Cr6 S18]'
_cell_volume [517.7466]
_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
[
  Al  Al0  3  0.0000  0.0000  0.3208  1
  V  V1  3  0.0000  0.0000  0.8247  1
  Cr  Cr2  3  0.0000  0.0000  0.0114  1
  Cr  Cr3  3  0.0000  0.0000  0.5110  1
  S  S4  9  0.0021  0.6905  0.4151  1
  S  S5  9  0.0218  0.3535  0.5827  1
]