data_Sc2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   106.44
_cell_angle_beta   106.44
_cell_angle_gamma   115.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Be
_chemical_formula_sum   'Sc4 Be2'
_cell_volume   117.73
_cell_formula_units_Z   2
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  Sc2  1  0.14  0.07  0.0  1.0
  Sc  Sc3  1  0.07  0.14  0.85  1.0
  Sc  Sc4  1  0.35  0.14  0.0  1.0
  Sc  Sc5  1  0.86  0.07  0.85  1.0
  Be  Be0  1  0.0  0.0  0.28  1.0
  Be  Be1  1  0.0  0.0  0.43  1.0

data_Sc2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   106.44
_cell_angle_beta   106.44
_cell_angle_gamma   115.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Be
_chemical_formula_sum   'Sc4 Be2'
_cell_volume   117.73
_cell_formula_units_Z   2
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  Sc0  1  0.65  0.86  -0.0  1.0
  Sc  Sc1  1  0.78  0.72  0.85  1.0
  Sc  Sc2  1  0.86  0.93  -0.0  1.0
  Sc  Sc3  1  0.99  0.78  0.85  1.0
  Be  Be4  1  0.28  0.28  0.28  1.0
  Be  Be5  1  0.43  0.43  0.43  1.0

Sc Sc Sc Sc Be Be