data_[Zr2Ti2S8]
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 [Pma2]
_cell_length_a [6.9521]
_cell_length_b [18.2517]
_cell_length_c [6.0026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [ZrTiS4]
_chemical_formula_sum '[Zr2 Ti2 S8]'
_cell_volume [761.6493]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5013  1
  Ti  Ti1  2  0.2500  0.9887  0.9967  1
  S  S2  4  0.0035  0.0830  0.1519  1
  S  S3  2  0.2500  0.0826  0.6861  1
  S  S4  2  0.2500  0.9109  0.6713  1
]