data_[Ta4S8Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6835]
_cell_length_b [11.4324]
_cell_length_c [7.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(SBr)2]
_chemical_formula_sum '[Ta4 S8 Br8]'
_cell_volume [562.9195]
_cell_formula_units_Z [4]
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  4  0.0000  0.1256  0.5000  1
  S  S1  4  0.1359  0.0000  0.7770  1
  S  S2  4  0.1788  0.5000  0.3822  1
  Br  Br3  8  0.2266  0.2058  0.2902  1
]