data_KIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.02
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   98.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr2Au
_chemical_formula_sum   'K1 Ir2 Au1'
_cell_volume   86.82
_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
  K  K3  1  0.11  0.0  0.82  1.0
  Ir  Ir1  1  0.48  0.0  0.42  1.0
  Ir  Ir2  1  0.07  0.01  0.23  1.0
  Au  Au0  1  0.8  0.01  0.23  1.0

data_KIr2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   4.02
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   98.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KIr2Au
_chemical_formula_sum   'K1 Ir2 Au1'
_cell_volume   86.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.11  0.0  0.82  1.0
  Ir  Ir1  1  0.07  0.0  0.23  1.0
  Ir  Ir2  1  0.48  0.0  0.42  1.0
  Au  Au3  1  0.8  0.0  0.23  1.0

K Ir Ir Au
K Ir Ir Au 0 1 - o o 0 1 o o o 0 2 o o + 0 3 - o + 0 0 + o o 1 2 o o o 1 3 o o o 2 3 - o o 