data_[Ba4V4Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6737]
_cell_length_b [7.0275]
_cell_length_c [11.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaVSeS2]
_chemical_formula_sum '[Ba4 V4 Se4 S8]'
_cell_volume [475.9159]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  2  0.0000  0.0000  0.3328  1
  Ba  Ba1  2  0.5000  0.0000  0.6702  1
  V  V2  4  0.2769  0.0000  0.9948  1
  Se  Se3  4  0.0000  0.2486  0.5875  1
  S  S4  4  0.5000  0.2447  0.9147  1
  S  S5  2  0.0000  0.0000  0.8451  1
  S  S6  2  0.5000  0.0000  0.1594  1
]