The compound described by BaFe2As2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba(FeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   3.937
_cell_length_c   6.910
_cell_angle_alpha   106.550
_cell_angle_beta   106.550
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.006
_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  Ba0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.750  0.250  0.500  1.0
  As  As3  1  0.343  0.343  0.687  1.0
  As  As4  1  0.657  0.657  0.313  1.0
[/CIF]
.
The compound described by BaFe2As2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba(FeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   3.937
_cell_length_c   6.910
_cell_angle_alpha   106.550
_cell_angle_beta   106.550
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.006
_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  Ba0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.750  0.250  0.500  1.0
  As  As3  1  0.343  0.343  0.687  1.0
  As  As4  1  0.657  0.657  0.313  1.0
[/CIF]
.