data_BeB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB3
_chemical_formula_sum   'Be4 B12'
_cell_volume   108.42
_cell_formula_units_Z   4
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  Be12  1  0.0  0.0  0.97  1.0
  Be  Be13  1  0.0  0.0  0.0  1.0
  Be  Be14  1  0.29  0.32  0.46  1.0
  Be  Be15  1  0.0  0.65  0.49  1.0
  B  B0  1  0.85  0.99  0.97  1.0
  B  B1  1  0.85  0.99  0.0  1.0
  B  B2  1  0.15  0.99  0.97  1.0
  B  B3  1  0.29  0.0  0.97  1.0
  B  B4  1  0.29  0.0  0.0  1.0
  B  B5  1  0.15  0.99  0.0  1.0
  B  B6  1  0.87  0.15  0.46  1.0
  B  B7  1  0.43  0.82  0.49  1.0
  B  B8  1  0.13  0.15  0.46  1.0
  B  B9  1  0.0  0.65  0.46  1.0
  B  B10  1  0.29  0.32  0.49  1.0
  B  B11  1  0.16  0.82  0.49  1.0

data_BeB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB3
_chemical_formula_sum   'Be4 B12'
_cell_volume   108.42
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.97  1.0
  Be  Be2  1  0.0  0.65  0.49  1.0
  Be  Be3  1  0.29  0.32  0.46  1.0
  B  B4  1  0.0  0.65  0.46  1.0
  B  B5  1  0.13  0.15  0.46  1.0
  B  B6  1  0.15  0.99  0.0  1.0
  B  B7  1  0.15  0.99  0.97  1.0
  B  B8  1  0.16  0.82  0.49  1.0
  B  B9  1  0.29  0.0  0.0  1.0
  B  B10  1  0.29  0.0  0.97  1.0
  B  B11  1  0.29  0.32  0.49  1.0
  B  B12  1  0.43  0.82  0.49  1.0
  B  B13  1  0.85  0.99  0.0  1.0
  B  B14  1  0.85  0.99  0.97  1.0
  B  B15  1  0.87  0.15  0.46  1.0

Be Be Be Be B B B B B B B B B B B B