data_Al2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   132.3
_cell_angle_beta   132.3
_cell_angle_gamma   69.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   60.36
_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  0.95  0.98  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.96  1.0
  As  As2  1  0.95  0.0  0.98  1.0

data_Al2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.83
_cell_angle_alpha   113.85
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeAs
_chemical_formula_sum   'Al2 Fe1 As1'
_cell_volume   60.36
_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  0.0  1.0
  Al  Al1  1  0.97  0.95  0.97  1.0
  Fe  Fe2  1  0.04  0.0  0.04  1.0
  As  As3  1  0.02  0.0  0.97  1.0

Al Al Fe As