data_[Cr4Pb4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.6832]
_cell_length_b [8.3210]
_cell_length_c [7.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CrPbS2]
_chemical_formula_sum '[Cr4 Pb4 S8]'
_cell_volume [392.3057]
_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
[
  Cr  Cr0  4  0.1003  0.3680  0.0235  1
  Pb  Pb1  4  0.1024  0.8028  0.9494  1
  S  S2  4  0.0560  0.8778  0.5580  1
  S  S3  4  0.0632  0.4573  0.7189  1
]