data_[Zr1Ti3S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9006]
_cell_length_b [6.8138]
_cell_length_c [18.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0511]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrTi3S8]
_chemical_formula_sum '[Zr1 Ti3 S8]'
_cell_volume [729.5905]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.4975  0.2475  0.4900  1
  Ti  Ti1  1  0.5016  0.7476  0.5093  1
  Ti  Ti2  1  0.9974  0.9942  0.5066  1
  Ti  Ti3  1  0.9977  0.5016  0.4940  1
  S  S4  1  0.1395  0.2452  0.4130  1
  S  S5  1  0.1532  0.2509  0.5812  1
  S  S6  1  0.1618  0.7444  0.5853  1
  S  S7  1  0.1770  0.7513  0.4209  1
  S  S8  1  0.6653  0.9952  0.5864  1
  S  S9  1  0.6724  0.5169  0.4134  1
  S  S10  1  0.6728  0.5011  0.5827  1
  S  S11  1  0.6804  0.9782  0.4173  1
]