data_[Al3Si1Mo12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.9687]
_cell_length_b [4.9698]
_cell_length_c [9.9244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Al3SiMo12]
_chemical_formula_sum '[Al3 Si1 Mo12]'
_cell_volume [245.0674]
_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
[
  Al  Al0  2  0.5000  0.5000  0.2500  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  Si  Si2  1  0.0000  0.0000  0.5000  1
  Mo  Mo3  4  0.0000  0.2494  0.2510  1
  Mo  Mo4  2  0.2480  0.5000  0.5000  1
  Mo  Mo5  2  0.2499  0.5000  0.0000  1
  Mo  Mo6  2  0.5000  0.0000  0.1251  1
  Mo  Mo7  2  0.5000  0.0000  0.3759  1
]