data_BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.41
_cell_angle_alpha   109.36
_cell_angle_beta   109.36
_cell_angle_gamma   34.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe
_chemical_formula_sum   'Be3 Fe3'
_cell_volume   53.68
_cell_formula_units_Z   3
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  0.52  0.0  0.78  1.0
  Be  Be1  1  0.83  0.0  0.29  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.06  0.0  0.54  1.0
  Fe  Fe4  1  0.41  0.0  0.46  1.0
  Fe  Fe5  1  0.94  0.0  0.61  1.0

data_BeFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.31
_cell_length_c   5.41
_cell_angle_alpha   109.36
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe
_chemical_formula_sum   'Be3 Fe3'
_cell_volume   53.68
_cell_formula_units_Z   3
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  0.0  1.0
  Be  Be1  1  0.0  0.17  0.71  1.0
  Be  Be2  1  0.0  0.48  0.22  1.0
  Fe  Fe3  1  0.0  0.06  0.39  1.0
  Fe  Fe4  1  0.0  0.59  0.54  1.0
  Fe  Fe5  1  0.0  0.94  0.46  1.0

Be Be Be Fe Fe Fe
Be Be Be Fe Fe Fe 0 4 o o o 0 3 o o o 0 2 + o + 1 3 + o o 1 5 o o o 1 2 + o o 2 5 - o - 3 5 - o o 3 4 o o o 