data_ScBe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Sb
_chemical_formula_sum   'Sc1 Be2 Sb1'
_cell_volume   70.69
_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  Sc3  1  0.0  0.0  0.62  1.0
  Be  Be0  1  0.02  0.0  0.64  1.0
  Be  Be1  1  0.0  0.0  1.0  1.0
  Sb  Sb2  1  0.02  0.0  0.35  1.0

data_ScBe2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   4.04
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBe2Sb
_chemical_formula_sum   'Sc2 Be4 Sb2'
_cell_volume   141.37
_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, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-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  0.62  1.0
  Be  Be1  2  0.0  0.0  1.0  1.0
  Be  Be2  2  0.01  0.0  0.64  1.0
  Sb  Sb3  2  0.01  0.0  0.35  1.0

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