data_[Zr8Pb4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7619]
_cell_length_b [12.1217]
_cell_length_c [13.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr2PbS4]
_chemical_formula_sum '[Zr8 Pb4 S16]'
_cell_volume [615.9183]
_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  8  0.0000  0.1306  0.0618  1.0
  Pb  Pb1  4  0.0000  0.3947  0.2500  1.0
  S  S2  8  0.0000  0.2251  0.6102  1.0
  S  S3  4  0.0000  0.0691  0.2500  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]