data_BaAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlFe2
_chemical_formula_sum   'Ba1 Al1 Fe2'
_cell_volume   75.37
_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
  Ba  Ba1  1  0.42  0.42  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.42  0.0  0.61  1.0
  Fe  Fe3  1  0.0  0.42  0.61  1.0

data_BaAlFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAlFe2
_chemical_formula_sum   'Ba2 Al2 Fe4'
_cell_volume   150.74
_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
  Ba  Ba0  2  0.42  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  4  0.21  0.21  0.61  1.0

Ba Al Fe Fe
Ba Al Fe Fe 0 1 o o o 0 3 o o - 0 3 o o o 0 2 o o - 0 2 o o o 1 3 o o - 1 3 o o o 1 2 o o - 1 2 o o o 2 3 o o o 
BaFe2Al crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 2-coordinate geometry to eight equivalent Fe(1) atoms. There are a spread of Ba(1)-Fe(1) bond distances ranging from 2.38-3.43 Å. Fe(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent Al(1) atoms. There are a spread of Fe(1)-Al(1) bond distances ranging from 2.38-3.08 Å. Al(1) is bonded in a 2-coordinate geometry to six equivalent Fe(1) atoms.