data_BeFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Mo
_chemical_formula_sum   'Be1 Fe2 Mo1'
_cell_volume   44.17
_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  Be0  1  0.0  0.0  0.4  1.0
  Fe  Fe1  1  0.82  0.0  0.1  1.0
  Fe  Fe2  1  0.0  0.0  0.16  1.0
  Mo  Mo3  1  0.82  0.0  0.14  1.0

data_BeFe2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeFe2Mo
_chemical_formula_sum   'Be1 Fe2 Mo1'
_cell_volume   44.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Be0  1  0.0  0.0  0.4  1.0
  Fe  Fe1  1  0.0  0.0  0.16  1.0
  Fe  Fe2  1  0.82  0.0  0.1  1.0
  Mo  Mo3  1  0.82  0.0  0.14  1.0

Be Fe Fe Mo
BeMoFe2 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one BeMoFe2 cluster. Be(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Be(1)-Fe(2) bond length is 1.57 Å. Mo(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. The Mo(1)-Fe(1) bond length is 0.31 Å. The Mo(1)-Fe(2) bond length is 0.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Be(1) and one Mo(1) atom.