data_Ni2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   27.17
_cell_angle_beta   27.17
_cell_angle_gamma   27.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AuBr
_chemical_formula_sum   'Ni2 Au1 Br1'
_cell_volume   64.79
_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  Ni2  1  0.0  0.0  0.13  1.0
  Ni  Ni3  1  0.0  0.0  0.27  1.0
  Au  Au0  1  0.0  0.0  0.2  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ni2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   3.32
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   105.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2AuBr
_chemical_formula_sum   'Ni4 Au2 Br2'
_cell_volume   129.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.87  1.0
  Ni  Ni1  2  0.0  0.0  0.73  1.0
  Au  Au2  2  -0.0  0.0  0.8  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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