data_[Al3Ga1As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9303]
_cell_length_b [7.8182]
_cell_length_c [18.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.3944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al3GaAs4]
_chemical_formula_sum '[Al3 Ga1 As4]'
_cell_volume [551.2325]
_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  1  0.3808  0.3129  0.5536  1
  Al  Al1  1  0.5247  0.8914  0.5068  1
  Al  Al2  1  0.8355  0.6074  0.4960  1
  Ga  Ga3  1  0.9624  0.1818  0.4429  1
  As  As4  1  0.0403  0.8756  0.4154  1
  As  As5  1  0.3238  0.6186  0.5858  1
  As  As6  1  0.5568  0.3663  0.4081  1
  As  As7  1  0.7946  0.1358  0.5915  1
]