data_[Zr4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5725]
_cell_length_b [3.7539]
_cell_length_c [14.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSnS3]
_chemical_formula_sum '[Zr4 Sn4 S12]'
_cell_volume [508.5256]
_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  0.1576  0.2500  0.9526  1.0
  Sn  Sn1  4  0.0555  0.2500  0.3340  1.0
  S  S2  4  0.0106  0.2500  0.1066  1.0
  S  S3  4  0.1767  0.2500  0.5079  1.0
  S  S4  4  0.2336  0.7500  0.2873  1.0
]