data_BaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   156.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2
_chemical_formula_sum   'Ba2 Be4'
_cell_volume   152.52
_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
  Ba  Ba0  1  0.99  0.15  0.96  1.0
  Ba  Ba1  1  0.99  0.85  0.99  1.0
  Be  Be2  1  0.99  0.5  0.96  1.0
  Be  Be3  1  0.99  0.44  0.96  1.0
  Be  Be4  1  0.99  0.56  0.99  1.0
  Be  Be5  1  0.99  0.5  0.99  1.0

data_BaBe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.95
_cell_length_b   3.99
_cell_length_c   9.89
_cell_angle_alpha   101.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaBe2
_chemical_formula_sum   'Ba2 Be4'
_cell_volume   152.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ba  Ba0  2  0.49  0.85  0.35  1.0
  Be  Be1  2  0.49  0.5  1.0  1.0
  Be  Be2  2  0.49  0.56  0.06  1.0

Ba Ba Be Be Be Be