data_[Ta1S4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4572]
_cell_length_b [7.6051]
_cell_length_c [8.1424]
_cell_angle_alpha [66.0746]
_cell_angle_beta [66.0108]
_cell_angle_gamma [62.6945]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta(S2Cl3)2]
_chemical_formula_sum '[Ta1 S4 Cl6]'
_cell_volume [360.9776]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.2774  0.5853  0.5054  1.0
  S  S2  2  0.4636  0.3297  0.6650  1.0
  Cl  Cl3  2  0.0041  0.3391  0.8327  1.0
  Cl  Cl4  2  0.1359  0.9967  0.2222  1.0
  Cl  Cl5  2  0.3417  0.8580  0.8235  1.0
]