data_[V6S6Br6]
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 [Pmc2_1]
_cell_length_a [21.8768]
_cell_length_b [3.3770]
_cell_length_c [16.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [VSBr]
_chemical_formula_sum '[V6 S6 Br6]'
_cell_volume [1233.6930]
_cell_formula_units_Z [6]
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  0.4067  0.3127  0.8230  1
  V  V1  2  0.5000  0.3129  0.7267  1
  S  S2  4  0.4186  0.1873  0.2261  1
  S  S3  2  0.5000  0.3111  0.8741  1
  Br  Br4  4  0.3428  0.1874  0.4000  1
  Br  Br5  2  0.5000  0.3112  0.5832  1
]