data_[V2Fe4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8294]
_cell_length_b [3.1981]
_cell_length_c [5.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V(FeS2)2]
_chemical_formula_sum '[V2 Fe4 S8]'
_cell_volume [195.6588]
_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
[
  V  V0  2  0.2607  0.0000  0.3149  1.0
  Fe  Fe1  2  0.0033  0.0000  0.0011  1.0
  Fe  Fe2  2  0.2348  0.5000  0.6824  1.0
  S  S3  2  0.1069  0.0000  0.4470  1.0
  S  S4  2  0.1398  0.5000  0.9747  1.0
  S  S5  2  0.3609  0.0000  0.0110  1.0
  S  S6  2  0.3937  0.5000  0.5691  1.0
]