data_ScBe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.86
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Si
_chemical_formula_sum   'Sc1 Be2 Si1'
_cell_volume   56.36
_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  Sc2  1  0.56  0.93  0.36  1.0
  Be  Be0  1  0.0  0.93  0.66  1.0
  Be  Be1  1  0.0  0.0  0.55  1.0
  Si  Si3  1  0.0  0.0  0.16  1.0

data_ScBe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.86
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Si
_chemical_formula_sum   'Sc1 Be2 Si1'
_cell_volume   56.36
_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  Sc0  1  0.56  0.93  0.36  1.0
  Be  Be1  1  -0.0  0.93  0.66  1.0
  Be  Be2  1  0.0  0.0  0.55  1.0
  Si  Si3  1  0.0  0.0  0.16  1.0

Sc Be Be Si
Sc Be Be Si 0 3 o + o 0 3 + + o 0 2 o + o 0 2 + + o 0 1 + o o 1 2 o + o 2 3 o o o 