data_ScBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   147.4
_cell_angle_beta   147.4
_cell_angle_gamma   46.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe3
_chemical_formula_sum   'Sc2 Be6'
_cell_volume   97.63
_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  Sc6  1  0.0  0.0  0.13  1.0
  Sc  Sc7  1  0.0  0.0  0.66  1.0
  Be  Be0  1  0.0  0.95  0.0  1.0
  Be  Be1  1  0.95  0.0  0.0  1.0
  Be  Be2  1  0.95  0.0  0.2  1.0
  Be  Be3  1  0.0  0.95  0.2  1.0
  Be  Be4  1  0.0  0.0  0.98  1.0
  Be  Be5  1  0.0  0.0  0.81  1.0

data_ScBe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   113.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBe3
_chemical_formula_sum   'Sc4 Be12'
_cell_volume   195.26
_cell_formula_units_Z   4
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  0.34  1.0
  Sc  Sc1  2  0.0  0.0  0.87  1.0
  Be  Be2  4  0.48  0.48  0.95  1.0
  Be  Be3  4  0.48  0.48  0.76  1.0
  Be  Be4  2  0.0  0.0  0.02  1.0
  Be  Be5  2  0.0  0.0  0.19  1.0

Sc Sc Be Be Be Be Be Be