data_Be2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeAs
_chemical_formula_sum   'Be2 Fe1 As1'
_cell_volume   42.06
_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
  Be  Be1  1  0.5  0.5  0.6  1.0
  Be  Be2  1  0.5  0.5  0.05  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.33  1.0

data_Be2FeAs
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Be2FeAs
_chemical_formula_sum   'Be2 Fe1 As1'
_cell_volume   42.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Be  Be0  1  0.5  0.5  0.05  1.0
  Be  Be1  1  0.5  0.5  0.6  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.33  1.0

Be Be Fe As
Be2FeAs crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 5-coordinate geometry to one Be(2) and four equivalent As(1) atoms. The Be(1)-Be(2) bond length is 2.08 Å. There are a spread of Be(1)-As(1) bond distances ranging from 2.47-2.50 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to one Be(1), four equivalent Fe(1), and four equivalent As(1) atoms. There are a spread of Be(2)-Fe(1) bond distances ranging from 2.12-2.15 Å. There are a spread of Be(2)-As(1) bond distances ranging from 2.47-2.50 Å. Fe(1) is bonded in a distorted single-bond geometry to four equivalent Be(2) and one As(1) atom. The Fe(1)-As(1) bond length is 1.52 Å. As(1) is bonded in a distorted single-bond geometry to four equivalent Be(1), four equivalent Be(2), and one Fe(1) atom.