data_[Al4V2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6504]
_cell_length_b [3.5425]
_cell_length_c [6.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2VS4]
_chemical_formula_sum '[Al4 V2 S8]'
_cell_volume [243.3206]
_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
[
  Al  Al0  4  0.2328  0.5000  0.7130  1
  V  V1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1256  0.0000  0.4528  1
  S  S3  4  0.1382  0.5000  0.9828  1
]