data_[Ti16S32Br24O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7844]
_cell_length_b [11.9601]
_cell_length_c [20.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4S8Br6O]
_chemical_formula_sum '[Ti16 S32 Br24 O4]'
_cell_volume [2394.5475]
_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
[
  Ti  Ti0  4  0.1292  0.1890  0.6169  1
  Ti  Ti1  4  0.2155  0.0573  0.1115  1
  Ti  Ti2  4  0.3692  0.2164  0.5174  1
  Ti  Ti3  4  0.4690  0.2019  0.1568  1
  S  S4  4  0.0075  0.6526  0.4177  1
  S  S5  4  0.0462  0.1436  0.1795  1
  S  S6  4  0.1257  0.1515  0.5007  1
  S  S7  4  0.2570  0.0464  0.5502  1
  S  S8  4  0.3399  0.0493  0.2140  1
  S  S9  4  0.4079  0.6984  0.4447  1
  S  S10  4  0.4488  0.6410  0.9152  1
  S  S11  4  0.4591  0.0028  0.1372  1
  Br  Br12  4  0.0405  0.5620  0.8449  1
  Br  Br13  4  0.1302  0.6295  0.5997  1
  Br  Br14  4  0.2835  0.0754  0.9835  1
  Br  Br15  4  0.3063  0.1487  0.7166  1
  Br  Br16  4  0.3495  0.7157  0.2644  1
  Br  Br17  4  0.4427  0.1716  0.4094  1
  O  O18  4  0.2952  0.2131  0.1000  1
]