data_[Ti6As6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4311]
_cell_length_b [6.5721]
_cell_length_c [16.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiAsS]
_chemical_formula_sum '[Ti6 As6 S6]'
_cell_volume [376.3073]
_cell_formula_units_Z [6]
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  0.0000  0.6715  0.3345  1
  Ti  Ti1  2  0.0000  0.7487  0.6587  1
  Ti  Ti2  2  0.0000  0.7649  0.9959  1
  As  As3  2  0.0000  0.0078  0.4083  1
  As  As4  2  0.0000  0.0188  0.7912  1
  As  As5  2  0.0000  0.4196  0.5740  1
  S  S6  2  0.0000  0.0580  0.0919  1
  S  S7  2  0.0000  0.4304  0.2307  1
  S  S8  2  0.0000  0.4556  0.9148  1
]