data_[Ta2V6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.9507]
_cell_length_b [3.3436]
_cell_length_c [10.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ta(VS2)3]
_chemical_formula_sum '[Ta2 V6 S12]'
_cell_volume [316.4049]
_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
[
  Ta  Ta0  2  0.0612  0.2500  0.6977  1
  V  V1  2  0.1211  0.2500  0.0606  1
  V  V2  2  0.3299  0.7500  0.4951  1
  V  V3  2  0.4600  0.2500  0.8827  1
  S  S4  2  0.0859  0.7500  0.8908  1
  S  S5  2  0.1119  0.2500  0.4669  1
  S  S6  2  0.1758  0.7500  0.2477  1
  S  S7  2  0.2726  0.7500  0.7197  1
  S  S8  2  0.3714  0.2500  0.0683  1
  S  S9  2  0.4873  0.2500  0.6264  1
]