data_Be2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   156.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2B
_chemical_formula_sum   'Be4 B2'
_cell_volume   44.1
_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
  Be  Be2  1  0.12  0.02  0.77  1.0
  Be  Be3  1  0.12  0.65  0.77  1.0
  Be  Be4  1  0.12  0.35  0.92  1.0
  Be  Be5  1  0.12  0.98  0.92  1.0
  B  B0  1  0.12  0.05  0.77  1.0
  B  B1  1  0.12  0.95  0.92  1.0

data_Be2B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.23
_cell_length_b   3.7
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Be2B
_chemical_formula_sum   'Be4 B2'
_cell_volume   44.1
_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
  Be  Be0  2  0.02  0.08  0.52  1.0
  Be  Be1  2  0.35  0.92  0.85  1.0
  B  B2  2  0.05  0.08  0.55  1.0

Be Be Be Be B B
Be Be Be Be B B 0 4 o o o 0 1 o - o 0 2 o o o 1 5 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o - o 3 5 o o o 