data_Be2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   17.97
_cell_angle_beta   17.97
_cell_angle_gamma   17.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrFe
_chemical_formula_sum   'Be2 Cr1 Fe1'
_cell_volume   39.8
_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  0.02  1.0
  Be  Be1  1  0.0  0.0  0.83  1.0
  Cr  Cr2  1  0.0  0.0  0.52  1.0
  Fe  Fe3  1  0.0  0.0  0.26  1.0

data_Be2CrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.23
_cell_length_b   2.44
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2CrFe
_chemical_formula_sum   'Be4 Cr2 Fe2'
_cell_volume   79.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.17  1.0
  Be  Be1  2  0.0  0.0  0.98  1.0
  Cr  Cr2  2  0.0  0.0  0.48  1.0
  Fe  Fe3  2  0.0  0.0  0.74  1.0

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