data_BeAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.93
_cell_angle_alpha   103.67
_cell_angle_beta   103.67
_cell_angle_gamma   41.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2B
_chemical_formula_sum   'Be1 Al2 B1'
_cell_volume   47.77
_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  Be3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.8  0.0  0.55  1.0
  Al  Al1  1  0.22  0.0  0.22  1.0
  B  B2  1  0.01  0.0  0.38  1.0

data_BeAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.88
_cell_length_c   4.93
_cell_angle_alpha   103.67
_cell_angle_beta   90.0
_cell_angle_gamma   110.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2B
_chemical_formula_sum   'Be1 Al2 B1'
_cell_volume   47.77
_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
  Al  Al1  1  0.0  0.2  0.45  1.0
  Al  Al2  1  0.0  0.78  0.78  1.0
  B  B3  1  0.0  0.99  0.62  1.0

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