data_BeB5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB5
_chemical_formula_sum   'Be1 B5'
_cell_volume   60.08
_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  Be5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.01  0.0  0.78  1.0
  B  B1  1  0.51  0.88  0.78  1.0
  B  B2  1  0.99  0.74  0.78  1.0
  B  B3  1  0.51  0.87  0.0  1.0
  B  B4  1  0.0  0.75  0.0  1.0

data_BeB5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB5
_chemical_formula_sum   'Be1 B5'
_cell_volume   60.08
_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  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.75  -0.0  1.0
  B  B2  1  0.01  0.0  0.78  1.0
  B  B3  1  0.51  0.88  0.78  1.0
  B  B4  1  0.51  0.87  -0.0  1.0
  B  B5  1  0.99  0.74  0.78  1.0

Be B B B B B