data_BeAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.01
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlB2
_chemical_formula_sum   'Be1 Al1 B2'
_cell_volume   37.39
_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  0.59  0.0  0.96  1.0
  Al  Al0  1  0.47  0.5  0.68  1.0
  B  B1  1  0.77  0.0  0.03  1.0
  B  B2  1  0.8  0.5  0.86  1.0

data_BeAlB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   3.01
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeAlB2
_chemical_formula_sum   'Be1 Al1 B2'
_cell_volume   37.39
_cell_formula_units_Z   1
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  1  0.59  0.0  0.96  1.0
  Al  Al1  1  0.47  0.5  0.68  1.0
  B  B2  1  0.77  0.0  0.03  1.0
  B  B3  1  0.8  0.5  0.86  1.0

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