data_Al2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   21.54
_cell_angle_beta   21.54
_cell_angle_gamma   21.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   60.53
_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  0.0  0.23  1.0
  Al  Al1  1  0.0  0.0  0.83  1.0
  Fe  Fe3  1  0.0  0.0  0.66  1.0
  As  As2  1  0.0  0.0  0.44  1.0

data_Al2FeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   2.99
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   102.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al4 Fe2 As2'
_cell_volume   121.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.17  1.0
  Al  Al1  2  -0.0  0.0  0.77  1.0
  Fe  Fe2  2  -0.0  0.0  0.34  1.0
  As  As3  2  -0.0  0.0  0.56  1.0

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