data_[Ti6Sb2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8754]
_cell_length_b [4.7984]
_cell_length_c [7.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3SbS]
_chemical_formula_sum '[Ti6 Sb2 S2]'
_cell_volume [176.9897]
_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  0.0290  0.2500  0.5922  1
  Ti  Ti1  2  0.3641  0.2500  0.9514  1
  Ti  Ti2  2  0.4663  0.2500  0.3646  1
  Sb  Sb3  2  0.0761  0.7500  0.8209  1
  S  S4  2  0.4403  0.7500  0.3169  1
]