data_KTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaAu2
_chemical_formula_sum   'K1 Ta1 Au2'
_cell_volume   88.11
_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  0.0  0.0  0.79  1.0
  Ta  Ta3  1  0.48  0.48  0.08  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0
  Au  Au1  1  0.48  0.48  0.16  1.0

data_KTaAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTaAu2
_chemical_formula_sum   'K2 Ta2 Au4'
_cell_volume   176.23
_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
  K  K0  2  0.0  0.0  0.79  1.0
  Ta  Ta1  2  0.48  0.0  0.08  1.0
  Au  Au2  2  0.0  0.0  0.01  1.0
  Au  Au3  2  0.48  0.0  0.16  1.0

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