data_NaAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2B
_chemical_formula_sum   'Na1 Al2 B1'
_cell_volume   67.89
_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
  Na  Na3  1  0.16  0.0  0.94  1.0
  Al  Al0  1  0.0  0.0  0.65  1.0
  Al  Al1  1  0.16  0.0  0.81  1.0
  B  B2  1  0.0  0.0  0.36  1.0

data_NaAl2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaAl2B
_chemical_formula_sum   'Na1 Al2 B1'
_cell_volume   67.91
_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
  Na  Na0  1  0.16  0.0  0.94  1.0
  Al  Al1  1  0.0  0.0  0.65  1.0
  Al  Al2  1  0.16  0.0  0.81  1.0
  B  B3  1  0.0  0.0  0.36  1.0

Na Al Al B
Na Al Al B 0 2 o o o 1 2 o o o 1 3 o o o 