data_[Mo6Pb1Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5437]
_cell_length_b [7.3714]
_cell_length_c [8.2206]
_cell_angle_alpha [77.3612]
_cell_angle_beta [74.1920]
_cell_angle_gamma [88.5689]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo6PbSe8]
_chemical_formula_sum '[Mo6 Pb1 Se8]'
_cell_volume [372.0317]
_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  0.2053  0.7259  0.5411  1
  Mo  Mo1  2  0.2934  0.5865  0.8157  1
  Mo  Mo2  2  0.3463  0.9734  0.6225  1
  Pb  Pb3  1  0.0000  0.0000  0.0000  1
  Se  Se4  2  0.0835  0.4517  0.1711  1
  Se  Se5  2  0.1311  0.2348  0.5576  1
  Se  Se6  2  0.4312  0.6015  0.2984  1
  Se  Se7  2  0.4634  0.8366  0.8939  1
]