data_KTi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   2.99
_cell_angle_alpha   99.85
_cell_angle_beta   99.85
_cell_angle_gamma   121.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Au
_chemical_formula_sum   'K1 Ti2 Au1'
_cell_volume   85.73
_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  K1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.94  0.61  0.4  1.0
  Ti  Ti3  1  0.94  0.39  0.4  1.0
  Au  Au0  1  0.93  0.0  0.0  1.0

data_KTi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.57
_cell_length_c   5.99
_cell_angle_alpha   114.99
_cell_angle_beta   99.85
_cell_angle_gamma   99.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Au
_chemical_formula_sum   'K1 Ti2 Au1'
_cell_volume   85.73
_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
  Ti  Ti1  1  0.01  0.61  0.55  1.0
  Ti  Ti2  1  0.79  0.39  0.33  1.0
  Au  Au3  1  0.0  0.0  0.93  1.0

K Ti Ti Au