data_[Sn12Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.5439]
_cell_length_b [5.5439]
_cell_length_c [14.3419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [Sn2Mo]
_chemical_formula_sum '[Sn12 Mo6]'
_cell_volume [381.7348]
_cell_formula_units_Z [6]
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
[
  Sn  Sn0  6  0.0000  0.5000  0.0635  1.0
  Sn  Sn1  6  0.1677  0.8323  0.8333  1.0
  Mo  Mo2  3  0.0000  0.0000  0.0000  1.0
  Mo  Mo3  3  0.0000  0.5000  0.6667  1.0
]