data_[Mo6Pb1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5661]
_cell_length_b [6.6605]
_cell_length_c [6.6915]
_cell_angle_alpha [90.6410]
_cell_angle_beta [90.2903]
_cell_angle_gamma [91.0609]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo6PbS8]
_chemical_formula_sum '[Mo6 Pb1 S8]'
_cell_volume [292.5688]
_cell_formula_units_Z [1]
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
[
  Mo  Mo0  2  0.2357  0.4389  0.4199  1.0
  Mo  Mo1  2  0.4178  0.7719  0.5616  1.0
  Mo  Mo2  2  0.4374  0.4193  0.7726  1.0
  Pb  Pb3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.1279  0.6210  0.7385  1.0
  S  S5  2  0.2492  0.7574  0.2450  1.0
  S  S6  2  0.2644  0.1272  0.6235  1.0
  S  S7  2  0.3799  0.2617  0.1268  1.0
]