data_Be2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   3.98
_cell_angle_alpha   114.37
_cell_angle_beta   114.37
_cell_angle_gamma   44.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbFe
_chemical_formula_sum   'Be2 Nb1 Fe1'
_cell_volume   45.88
_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  0.12  0.0  0.38  1.0
  Be  Be1  1  0.79  0.0  0.81  1.0
  Nb  Nb3  1  0.48  0.0  0.91  1.0
  Fe  Fe2  1  0.14  0.0  0.81  1.0

data_Be2NbFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.98
_cell_length_c   4.31
_cell_angle_alpha   114.37
_cell_angle_beta   112.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbFe
_chemical_formula_sum   'Be2 Nb1 Fe1'
_cell_volume   45.88
_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  0.38  0.12  1.0
  Be  Be1  1  0.0  0.81  0.79  1.0
  Nb  Nb2  1  0.0  0.91  0.48  1.0
  Fe  Fe3  1  0.0  0.81  0.14  1.0

Be Be Nb Fe
Be Be Nb Fe 0 1 - o - 0 3 o o o 0 2 o o o 1 2 o o o 1 3 + o o 2 3 o o o 