data_NaAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Br
_chemical_formula_sum   'Na1 Al2 Br1'
_cell_volume   105.66
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.17  0.17  0.44  1.0
  Al  Al1  1  0.17  0.17  0.16  1.0
  Br  Br2  1  0.0  0.0  0.8  1.0

data_NaAl2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaAl2Br
_chemical_formula_sum   'Na2 Al4 Br2'
_cell_volume   211.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.17  0.0  0.16  1.0
  Al  Al2  2  0.17  0.0  0.44  1.0
  Br  Br3  2  0.0  0.0  0.8  1.0

Na Al Al Br
Na Al Al Br 0 3 o o - 0 2 o o o 1 2 o o o 