data_Sc(BeFe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   134.1
_cell_angle_beta   134.1
_cell_angle_gamma   66.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(BeFe)2
_chemical_formula_sum   'Sc1 Be2 Fe2'
_cell_volume   60.85
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.92  0.06  1.0
  Be  Be1  1  0.92  0.0  0.06  1.0
  Fe  Fe2  1  0.0  0.0  0.2  1.0
  Fe  Fe3  1  0.0  0.0  0.03  1.0

data_Sc(BeFe)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   123.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc(BeFe)2
_chemical_formula_sum   'Sc2 Be4 Fe4'
_cell_volume   121.7
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Be  Be1  4  0.04  0.04  0.13  1.0
  Fe  Fe2  2  0.0  0.0  0.03  1.0
  Fe  Fe3  2  0.0  0.0  0.2  1.0

Sc Be Be Fe Fe