data_[Al16Cr2Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8764]
_cell_length_b [4.0306]
_cell_length_c [6.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8CrGa2]
_chemical_formula_sum '[Al16 Cr2 Ga4]'
_cell_volume [354.8617]
_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
[
  Al  Al0  4  0.0408  0.0000  0.7289  1.0
  Al  Al1  4  0.0901  0.5000  0.4200  1.0
  Al  Al2  4  0.1337  0.0000  0.1544  1.0
  Al  Al3  4  0.1766  0.5000  0.8936  1.0
  Cr  Cr4  2  0.0000  0.5000  0.0000  1.0
  Ga  Ga5  4  0.2160  0.0000  0.6151  1.0
]