data_[Al2Fe2As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3773]
_cell_length_b [3.0211]
_cell_length_c [21.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlFeAs2]
_chemical_formula_sum '[Al2 Fe2 As4]'
_cell_volume [349.4093]
_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  1  0.8629  0.0000  0.3867  1
  Al  Al1  1  0.9268  0.0000  0.6339  1
  Fe  Fe2  1  0.1576  0.5000  0.5352  1
  Fe  Fe3  1  0.6660  0.5000  0.5768  1
  As  As4  1  0.2418  0.5000  0.4205  1
  As  As5  1  0.3655  0.0000  0.6134  1
  As  As6  1  0.5484  0.5000  0.3313  1
  As  As7  1  0.8289  0.0000  0.5023  1
]