data_[Zr1Ti1S6]
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 [Pm]
_cell_length_a [5.1268]
_cell_length_b [3.5451]
_cell_length_c [9.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrTiS6]
_chemical_formula_sum '[Zr1 Ti1 S6]'
_cell_volume [165.6248]
_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  0.7228  0.0000  0.3524  1.0
  Ti  Ti1  1  0.2789  0.5000  0.6521  1.0
  S  S2  1  0.1151  0.0000  0.8156  1.0
  S  S3  1  0.2432  0.0000  0.4575  1.0
  S  S4  1  0.4812  0.5000  0.1771  1.0
  S  S5  1  0.5098  0.0000  0.8127  1.0
  S  S6  1  0.7648  0.5000  0.5599  1.0
  S  S7  1  0.8841  0.5000  0.1728  1.0
]