data_[Al2In6As6]
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 [Cm]
_cell_length_a [7.1860]
_cell_length_b [5.6188]
_cell_length_c [21.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(InAs)3]
_chemical_formula_sum '[Al2 In6 As6]'
_cell_volume [848.3655]
_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  2  0.0811  0.5000  0.4659  1
  In  In1  4  0.0426  0.2498  0.6366  1
  In  In2  2  0.1968  0.0000  0.3630  1
  As  As3  4  0.3096  0.2206  0.5237  1
  As  As4  2  0.0839  0.5000  0.3505  1
]