data_KTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   133.1
_cell_angle_beta   118.23
_cell_angle_gamma   81.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTeAu2
_chemical_formula_sum   'K1 Te1 Au2'
_cell_volume   114.89
_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  0.0  1.0
  Te  Te3  1  0.0  0.0  0.33  1.0
  Au  Au0  1  0.27  0.0  0.66  1.0
  Au  Au1  1  0.0  0.92  0.67  1.0

data_KTeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   61.77
_cell_angle_beta   66.55
_cell_angle_gamma   66.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTeAu2
_chemical_formula_sum   'K1 Te1 Au2'
_cell_volume   114.89
_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  K0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.33  -0.0  0.67  1.0
  Au  Au2  1  0.39  0.27  0.34  1.0
  Au  Au3  1  0.67  0.0  0.25  1.0

K Te Au Au
K Te Au Au 0 3 o - - 0 1 o o o 1 2 o o o 2 3 o - o 