data_[Al3Ga6Si3]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0380]
_cell_length_b [4.0380]
_cell_length_c [16.1463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlGa2Si]
_chemical_formula_sum '[Al3 Ga6 Si3]'
_cell_volume [228.0048]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4985  1
  Ga  Ga1  3  0.0000  0.0000  0.7444  1
  Ga  Ga2  3  0.0000  0.0000  0.9216  1
  Si  Si3  3  0.0000  0.0000  0.3355  1
]