data_[Zr4Al4S12]
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 [Cmc2_1]
_cell_length_a [3.6147]
_cell_length_b [19.1769]
_cell_length_c [6.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrAlS3]
_chemical_formula_sum '[Zr4 Al4 S12]'
_cell_volume [456.7420]
_cell_formula_units_Z [4]
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  0.0000  0.1738  0.9922  1
  Al  Al1  4  0.0000  0.3453  0.9946  1
  S  S2  4  0.0000  0.1040  0.3301  1
  S  S3  4  0.0000  0.2487  0.6648  1
  S  S4  4  0.0000  0.3983  0.3124  1
]