data_[V4S16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7869]
_cell_length_b [11.2826]
_cell_length_c [5.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VS4Br]
_chemical_formula_sum '[V4 S16 Br4]'
_cell_volume [621.6186]
_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
[
  V  V0  4  0.0000  0.0000  0.2500  1.0
  S  S1  8  0.0348  0.1628  0.0185  1.0
  S  S2  8  0.1696  0.0978  0.5872  1.0
  Br  Br3  4  0.0000  0.4939  0.7500  1.0
]