data_[Zr4Ti2S8]
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 [C2/m]
_cell_length_a [13.8181]
_cell_length_b [3.4923]
_cell_length_c [6.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2TiS4]
_chemical_formula_sum '[Zr4 Ti2 S8]'
_cell_volume [269.1234]
_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  4  0.2446  0.5000  0.7561  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1164  0.0000  0.7945  1.0
  S  S3  4  0.1196  0.5000  0.2852  1.0
]