data_[Ta6S2Br14]
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 [Cm]
_cell_length_a [12.4089]
_cell_length_b [7.1640]
_cell_length_c [9.2727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3SBr7]
_chemical_formula_sum '[Ta6 S2 Br14]'
_cell_volume [619.0900]
_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  4  0.0537  0.2990  0.3871  1.0
  Ta  Ta1  2  0.3527  0.0000  0.3870  1.0
  S  S2  2  0.3632  0.0000  0.1364  1.0
  Br  Br3  4  0.0243  0.2485  0.6333  1.0
  Br  Br4  4  0.1366  0.2523  0.1825  1.0
  Br  Br5  2  0.2519  0.0000  0.5865  1.0
  Br  Br6  2  0.2759  0.5000  0.6336  1.0
  Br  Br7  2  0.3844  0.5000  0.1822  1.0
]