data_ScBe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.54
_cell_angle_alpha   104.85
_cell_angle_beta   104.85
_cell_angle_gamma   26.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe5
_chemical_formula_sum   'Sc1 Be5'
_cell_volume   62.92
_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  Sc5  1  0.27  0.0  0.67  1.0
  Be  Be0  1  0.72  0.0  0.71  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.88  0.0  0.63  1.0
  Be  Be3  1  0.2  0.0  0.55  1.0
  Be  Be4  1  0.4  0.0  0.79  1.0

data_ScBe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.34
_cell_length_b   5.16
_cell_length_c   5.54
_cell_angle_alpha   104.85
_cell_angle_beta   90.0
_cell_angle_gamma   103.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe5
_chemical_formula_sum   'Sc1 Be5'
_cell_volume   62.92
_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  0.0  0.73  0.33  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.0  0.12  0.37  1.0
  Be  Be3  1  0.0  0.28  0.29  1.0
  Be  Be4  1  0.0  0.6  0.21  1.0
  Be  Be5  1  0.0  0.8  0.45  1.0

Sc Be Be Be Be Be
Sc Be Be Be Be Be 0 4 o o o 0 5 o o o 1 3 o o o 1 2 + o + 2 3 - o - 