data_KBaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25
_cell_length_b   8.24
_cell_length_c   4.16
_cell_angle_alpha   75.58
_cell_angle_beta   75.2
_cell_angle_gamma   29.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaAu
_chemical_formula_sum   'K1 Ba1 Au1'
_cell_volume   133.31
_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  K2  1  0.92  0.96  0.66  1.0
  Ba  Ba1  1  0.92  0.96  0.54  1.0
  Au  Au0  1  0.92  0.96  0.21  1.0

data_KBaAu
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   4.16
_cell_length_b   15.41
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   KBaAu
_chemical_formula_sum   'K2 Ba2 Au2'
_cell_volume   266.65
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.0  0.58  1.0
  Ba  Ba1  2  0.0  0.0  0.46  1.0
  Au  Au2  2  0.0  0.0  0.14  1.0

K Ba Au
K Ba Au 0 1 o o o 1 2 o o o 