data_KTi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.93
_cell_angle_alpha   101.45
_cell_angle_beta   101.45
_cell_angle_gamma   28.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Ag
_chemical_formula_sum   'K1 Ti2 Ag1'
_cell_volume   96.37
_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  0.66  0.0  0.83  1.0
  Ti  Ti3  1  0.48  0.0  0.97  1.0
  Ag  Ag0  1  0.07  0.0  0.9  1.0

data_KTi2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.87
_cell_length_c   5.93
_cell_angle_alpha   101.45
_cell_angle_beta   90.0
_cell_angle_gamma   104.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Ag
_chemical_formula_sum   'K1 Ti2 Ag1'
_cell_volume   96.37
_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  0.0  0.34  0.17  1.0
  Ti  Ti2  1  0.0  0.52  0.03  1.0
  Ag  Ag3  1  0.0  0.93  0.1  1.0

K Ti Ti Ag
K Ti Ti Ag 0 3 o o - 1 2 o o o 