data_[Al2Sn6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9387]
_cell_length_b [7.5004]
_cell_length_c [20.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(SnAs)3]
_chemical_formula_sum '[Al2 Sn6 As6]'
_cell_volume [912.9401]
_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  0.2030  0.0000  0.4399  1
  Sn  Sn1  4  0.3623  0.2947  0.3597  1
  Sn  Sn2  2  0.0049  0.5000  0.5406  1
  As  As3  4  0.4820  0.2637  0.6278  1
  As  As4  2  0.4580  0.5000  0.5446  1
]