data_Al2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.54
_cell_angle_alpha   98.21
_cell_angle_beta   98.21
_cell_angle_gamma   38.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   57.17
_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  0.09  0.0  0.12  1.0
  Al  Al1  1  0.61  0.0  0.4  1.0
  Fe  Fe3  1  0.3  0.0  0.06  1.0
  As  As2  1  0.78  0.0  0.16  1.0

data_Al2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.52
_cell_length_c   4.54
_cell_angle_alpha   98.21
_cell_angle_beta   90.0
_cell_angle_gamma   109.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   57.17
_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  0.39  0.6  1.0
  Al  Al1  1  0.0  0.91  0.88  1.0
  Fe  Fe2  1  0.0  0.7  0.94  1.0
  As  As3  1  0.0  0.22  0.84  1.0

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