data_[Al12Ga4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1673]
_cell_length_b [7.1644]
_cell_length_c [7.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al3GaMo]
_chemical_formula_sum '[Al12 Ga4 Mo4]'
_cell_volume [339.0024]
_cell_formula_units_Z [4]
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  8  0.1345  0.5707  0.8196  1
  Al  Al1  4  0.1331  0.7500  0.2002  1
  Ga  Ga2  4  0.0000  0.0000  0.5000  1
  Mo  Mo3  4  0.1940  0.2500  0.0124  1
]