data_[Ti2C2S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.4005]
_cell_length_b [3.4014]
_cell_length_c [8.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiCSBr]
_chemical_formula_sum '[Ti2 C2 S2 Br2]'
_cell_volume [169.6191]
_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
[
  Ti  Ti0  2  0.0687  0.0000  0.9506  1
  C  C1  2  0.4107  0.0000  0.0394  1
  S  S2  2  0.1598  0.5000  0.1914  1
  Br  Br3  2  0.0976  0.5000  0.7119  1
]