data_CaBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   140.09
_cell_angle_beta   123.56
_cell_angle_gamma   71.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Fe
_chemical_formula_sum   'Ca1 Be2 Fe1'
_cell_volume   56.92
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.63  0.0  0.28  1.0
  Be  Be1  1  0.0  0.26  0.6  1.0
  Fe  Fe3  1  0.0  0.0  0.88  1.0

data_CaBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.51
_cell_length_c   4.77
_cell_angle_alpha   118.22
_cell_angle_beta   109.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Fe
_chemical_formula_sum   'Ca1 Be2 Fe1'
_cell_volume   56.92
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.35  0.72  0.35  1.0
  Be  Be2  1  0.4  0.66  0.66  1.0
  Fe  Fe3  1  0.12  0.12  0.12  1.0

Ca Be Be Fe
Ca Be Be Fe 0 3 o o - 1 2 + o o 
CaBe2Fe crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to two equivalent Be(1), two equivalent Be(2), and one Fe(1) atom. There is one shorter (2.52 Å) and one longer (2.74 Å) Ca(1)-Be(1) bond length. There is one shorter (2.07 Å) and one longer (2.41 Å) Ca(1)-Be(2) bond length. The Ca(1)-Fe(1) bond length is 0.60 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Be(2), and two equivalent Fe(1) atoms. The Be(1)-Be(2) bond length is 1.58 Å. There is one shorter (2.38 Å) and one longer (2.51 Å) Be(1)-Fe(1) bond length. In the second Be site, Be(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Be(1), and one Fe(1) atom. The Be(2)-Fe(1) bond length is 2.39 Å. Fe(1) is bonded in a single-bond geometry to one Ca(1), one Be(2), and two equivalent Be(1) atoms.