data_Be2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   35.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbFe
_chemical_formula_sum   'Be2 Nb1 Fe1'
_cell_volume   44.97
_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  0.78  1.0
  Be  Be1  1  0.72  0.0  0.88  1.0
  Nb  Nb3  1  0.72  0.0  0.28  1.0
  Fe  Fe2  1  0.0  0.0  0.13  1.0

data_Be2NbFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.44
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbFe
_chemical_formula_sum   'Be2 Nb1 Fe1'
_cell_volume   44.97
_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  0.72  0.12  1.0
  Be  Be1  1  0.22  0.0  0.22  1.0
  Nb  Nb2  1  0.72  0.72  0.72  1.0
  Fe  Fe3  1  0.87  0.0  0.87  1.0

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