data_[Cs2V2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3090]
_cell_length_b [7.4485]
_cell_length_c [7.6757]
_cell_angle_alpha [62.3651]
_cell_angle_beta [84.3425]
_cell_angle_gamma [89.0022]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsVS3]
_chemical_formula_sum '[Cs2 V2 S6]'
_cell_volume [317.8338]
_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
[
  Cs  Cs0  1  0.0029  0.3734  0.9661  1.0
  Cs  Cs1  1  0.5081  0.6289  0.3419  1.0
  V  V2  1  0.0176  0.0759  0.5957  1.0
  V  V3  1  0.4694  0.9014  0.7376  1.0
  S  S4  1  0.0042  0.3932  0.4298  1.0
  S  S5  1  0.1740  0.9115  0.9055  1.0
  S  S6  1  0.3789  0.0736  0.4418  1.0
  S  S7  1  0.5159  0.5896  0.8229  1.0
  S  S8  1  0.7161  0.0322  0.8369  1.0
  S  S9  1  0.8833  0.9267  0.4586  1.0
]