data_[Tc4S16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4317]
_cell_length_b [14.1228]
_cell_length_c [6.4557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TcS4Br]
_chemical_formula_sum '[Tc4 S16 Br4]'
_cell_volume [613.1563]
_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
[
  Tc  Tc0  4  0.0000  0.0007  0.2500  1
  S  S1  8  0.0499  0.8706  0.0268  1
  S  S2  8  0.2270  0.0683  0.1101  1
  Br  Br3  4  0.0000  0.3635  0.2500  1
]