data_[Zr4Al2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6410]
_cell_length_b [3.5135]
_cell_length_c [6.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2AlS4]
_chemical_formula_sum '[Zr4 Al2 S8]'
_cell_volume [263.0976]
_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  0.2420  0.5000  0.7577  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1104  0.0000  0.7879  1
  S  S3  4  0.1164  0.5000  0.2803  1
]