data_AuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   27.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AuI
_chemical_formula_sum   'Au2 I2'
_cell_volume   492.48
_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  0.25  0.75  0.14  1.0
  Au  Au1  1  0.75  0.25  0.14  1.0
  I  I2  1  0.5  0.0  0.06  1.0
  I  I3  1  0.0  0.5  0.22  1.0

Au Au I I 0 3 o o o 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 o + o 1 2 o o o 1 3 + o o 
data_AuI
_symmetry_space_group_name_H-M   Cmme
_cell_length_a   5.87
_cell_length_b   6.21
_cell_length_c   27.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   67
_chemical_formula_structural   AuI
_chemical_formula_sum   'Au4 I4'
_cell_volume   984.96
_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  0.5  1.0
  I  I1  4  0.0  0.25  0.58  1.0
