data_[Al2In1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0747]
_cell_length_b [5.9567]
_cell_length_c [18.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.1998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2InAs3]
_chemical_formula_sum '[Al2 In1 As3]'
_cell_volume [435.4573]
_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  0.3638  0.2027  0.4691  1
  Al  Al1  1  0.7667  0.9370  0.5454  1
  In  In2  1  0.9658  0.5900  0.4206  1
  As  As3  1  0.3344  0.1199  0.6054  1
  As  As4  1  0.3506  0.5315  0.5512  1
  As  As5  1  0.8018  0.0499  0.4083  1
]