data_Al2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   4.75
_cell_angle_alpha   111.7
_cell_angle_beta   111.7
_cell_angle_gamma   29.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2AsBr
_chemical_formula_sum   'Al2 As1 Br1'
_cell_volume   84.63
_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
  Al  Al0  1  0.8  0.0  0.33  1.0
  Al  Al1  1  0.65  0.0  0.04  1.0
  As  As2  1  0.61  0.0  0.44  1.0
  Br  Br3  1  0.78  0.0  0.17  1.0

data_Al2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.75
_cell_length_c   6.28
_cell_angle_alpha   111.7
_cell_angle_beta   104.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2AsBr
_chemical_formula_sum   'Al2 As1 Br1'
_cell_volume   84.63
_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
  Al  Al0  1  0.0  0.04  0.65  1.0
  Al  Al1  1  0.0  0.33  0.8  1.0
  As  As2  1  0.0  0.44  0.61  1.0
  Br  Br3  1  0.0  0.17  0.78  1.0

Al Al As Br