data_Al2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.36
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiBr
_chemical_formula_sum   'Al2 Ni1 Br1'
_cell_volume   73.98
_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  0.91  0.18  0.06  1.0
  Al  Al1  1  0.26  0.18  0.7  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.3  0.0  0.38  1.0

data_Al2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.36
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiBr
_chemical_formula_sum   'Al2 Ni1 Br1'
_cell_volume   73.98
_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  0.26  0.18  0.7  1.0
  Al  Al1  1  0.91  0.18  0.06  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.3  0.0  0.38  1.0

Al Al Ni Br