data_ScBe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   133.42
_cell_angle_beta   133.42
_cell_angle_gamma   68.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Sb
_chemical_formula_sum   'Sc1 Be2 Sb1'
_cell_volume   65.27
_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  0.0  1.0
  Be  Be0  1  0.98  0.0  0.08  1.0
  Be  Be1  1  0.0  0.98  0.08  1.0
  Sb  Sb2  1  0.0  0.0  0.16  1.0

data_ScBe2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   124.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBe2Sb
_chemical_formula_sum   'Sc2 Be4 Sb2'
_cell_volume   130.55
_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  0.41  0.49  0.9  1.0
  Sb  Sb2  2  0.34  0.5  0.84  1.0

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