data_Be4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   3.8
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   131.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4B
_chemical_formula_sum   'Be4 B1'
_cell_volume   37.53
_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
  Be  Be1  1  0.91  0.98  0.0  1.0
  Be  Be2  1  0.98  0.99  0.0  1.0
  Be  Be3  1  0.54  0.47  0.56  1.0
  Be  Be4  1  0.47  0.46  0.56  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Be4B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.8
_cell_length_c   3.8
_cell_angle_alpha   80.27
_cell_angle_beta   65.73
_cell_angle_gamma   65.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4B
_chemical_formula_sum   'Be4 B1'
_cell_volume   37.53
_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
  Be  Be0  1  0.9  0.56  0.0  1.0
  Be  Be1  1  0.91  0.56  0.07  1.0
  Be  Be2  1  0.98  0.0  0.93  1.0
  Be  Be3  1  0.99  0.0  1.0  1.0
  B  B4  1  0.0  0.0  0.0  1.0

Be Be Be Be B
Be Be Be Be B 0 4 + + o 0 1 o o o 1 4 + + o 2 3 o o o 