data_AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   25.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   88.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AuBr
_chemical_formula_sum   'Au2 Br2'
_cell_volume   439.29
_cell_formula_units_Z   2
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
  Au  Au0  1  0.75  0.75  0.13  1.0
  Au  Au1  1  0.25  0.25  0.13  1.0
  Br  Br2  1  0.0  0.5  0.05  1.0
  Br  Br3  1  0.5  0.0  0.21  1.0

Au Au Br Br 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o + o 0 2 + o o 1 2 o o o 1 3 o o o 
data_AuBr
_symmetry_space_group_name_H-M   Cmme
_cell_length_a   5.81
_cell_length_b   5.97
_cell_length_c   25.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   67
_chemical_formula_structural   AuBr
_chemical_formula_sum   'Au4 Br4'
_cell_volume   878.59
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z'
  4  'x+1/2, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x+1/2, y, -z'
  8  'x+1/2, -y, z'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, -z'
  11  '-x, -y+1/2, z'
  12  'x, y+1/2, -z'
  13  'x+1/2, -y+1/2, -z'
  14  '-x+1/2, y+1/2, z'
  15  '-x, y+1/2, -z'
  16  'x, -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
  Au  Au0  4  0.25  0.25  0.0  1.0
  Br  Br1  4  0.0  0.25  0.08  1.0
