data_KTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   154.84
_cell_angle_beta   129.62
_cell_angle_gamma   57.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiCu2
_chemical_formula_sum   'K1 Ti1 Cu2'
_cell_volume   75.3
_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  0.5  1.0
  Ti  Ti3  1  0.34  0.0  0.27  1.0
  Cu  Cu0  1  0.0  0.0  0.67  1.0
  Cu  Cu1  1  0.0  0.61  0.12  1.0

data_KTiCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.22
_cell_length_c   6.14
_cell_angle_alpha   115.19
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiCu2
_chemical_formula_sum   'K1 Ti1 Cu2'
_cell_volume   75.3
_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  0.5  0.5  0.5  1.0
  Ti  Ti1  1  0.07  0.73  0.07  1.0
  Cu  Cu2  1  0.33  0.33  0.33  1.0
  Cu  Cu3  1  0.88  0.49  0.49  1.0

K Ti Cu Cu