data_AlNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.47
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   102.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiBr2
_chemical_formula_sum   'Al1 Ni1 Br2'
_cell_volume   86.71
_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  0.35  0.0  0.39  1.0
  Ni  Ni3  1  0.64  0.74  0.83  1.0
  Br  Br1  1  0.92  0.74  0.52  1.0
  Br  Br2  1  0.27  0.0  0.6  1.0

data_AlNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.62
_cell_length_c   7.06
_cell_angle_alpha   102.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiBr2
_chemical_formula_sum   'Al1 Ni1 Br2'
_cell_volume   86.71
_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  0.65  0.61  1.0
  Ni  Ni1  1  0.26  0.36  0.17  1.0
  Br  Br2  1  0.0  0.73  0.4  1.0
  Br  Br3  1  0.26  0.08  0.48  1.0

Al Ni Br Br