data_Al2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.59
_cell_angle_alpha   103.62
_cell_angle_beta   103.62
_cell_angle_gamma   40.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   57.65
_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  0.32  0.0  0.45  1.0
  Al  Al1  1  0.95  0.0  0.99  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As2  1  0.64  0.0  0.22  1.0

data_Al2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.48
_cell_length_c   4.59
_cell_angle_alpha   103.62
_cell_angle_beta   90.0
_cell_angle_gamma   110.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   57.65
_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  0.0  0.05  0.01  1.0
  Al  Al1  1  0.0  0.68  0.55  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.36  0.78  1.0

Al Al Fe As
Al Al Fe As 0 2 o o o 0 1 - o - 0 3 o o o 1 2 + o + 1 3 o o + 2 3 - o o 