data_NiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2Br
_chemical_formula_sum   'Ni1 Au2 Br1'
_cell_volume   75.32
_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
  Ni  Ni3  1  0.0  0.0  0.28  1.0
  Au  Au0  1  0.6  0.0  0.29  1.0
  Au  Au1  1  0.0  0.0  0.02  1.0
  Br  Br2  1  0.6  0.0  0.99  1.0

data_NiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2Br
_chemical_formula_sum   'Ni1 Au2 Br1'
_cell_volume   75.32
_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
  Ni  Ni0  1  0.0  0.0  0.28  1.0
  Au  Au1  1  0.0  0.0  0.02  1.0
  Au  Au2  1  0.6  0.0  0.29  1.0
  Br  Br3  1  0.6  0.0  0.99  1.0

Ni Au Au Br
Ni Au Au Br 0 1 - o o 2 3 - o - 