data_Na2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BeB
_chemical_formula_sum   'Na2 Be1 B1'
_cell_volume   60.47
_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
  Na  Na2  1  0.05  0.15  0.68  1.0
  Na  Na3  1  0.05  0.85  0.68  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.1  0.0  0.0  1.0

data_Na2BeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.19
_cell_length_c   4.78
_cell_angle_alpha   116.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BeB
_chemical_formula_sum   'Na2 Be1 B1'
_cell_volume   60.47
_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
  Na  Na0  1  0.68  0.15  0.2  1.0
  Na  Na1  1  0.68  0.85  0.9  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.1  1.0

Na Na Be B
Na Na Be B 0 3 o o + 0 2 o o + 0 1 o - o 1 3 o + + 1 2 o + + 2 3 o o o 