data_NaAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   3.61
_cell_angle_alpha   104.99
_cell_angle_beta   104.99
_cell_angle_gamma   132.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Br
_chemical_formula_sum   'Na1 Al2 Br1'
_cell_volume   98.69
_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  0.24  0.18  0.38  1.0
  Al  Al1  1  0.24  0.82  0.38  1.0
  Br  Br2  1  0.8  0.0  0.0  1.0

data_NaAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.29
_cell_length_c   6.95
_cell_angle_alpha   107.93
_cell_angle_beta   104.99
_cell_angle_gamma   90.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Br
_chemical_formula_sum   'Na1 Al2 Br1'
_cell_volume   98.69
_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  Na0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.2  0.82  0.06  1.0
  Al  Al2  1  0.57  0.18  0.42  1.0
  Br  Br3  1  0.0  0.0  0.8  1.0

Na Al Al Br