data_[Si12Ni2Mo18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [9.6013]
_cell_length_b [9.6013]
_cell_length_c [4.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Si6NiMo9]
_chemical_formula_sum '[Si12 Ni2 Mo18]'
_cell_volume [454.5725]
_cell_formula_units_Z [2]
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
[
  Si  Si0  8  0.1605  0.1605  0.2285  1.0
  Si  Si1  4  0.0000  0.5000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  Mo  Mo3  16  0.0779  0.2755  0.7486  1.0
  Mo  Mo4  2  0.0000  0.0000  0.5000  1.0
]