data_KZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   2.79
_cell_angle_alpha   99.56
_cell_angle_beta   99.56
_cell_angle_gamma   117.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ti
_chemical_formula_sum   'K1 Zr2 Ti1'
_cell_volume   97.43
_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
  Zr  Zr2  1  0.22  0.24  0.32  1.0
  Zr  Zr3  1  0.22  0.76  0.32  1.0
  Ti  Ti1  1  0.33  0.0  0.0  1.0

data_KZr2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   6.34
_cell_length_c   6.45
_cell_angle_alpha   117.96
_cell_angle_beta   99.56
_cell_angle_gamma   95.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ti
_chemical_formula_sum   'K1 Zr2 Ti1'
_cell_volume   97.43
_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
  Zr  Zr1  1  0.09  0.76  0.98  1.0
  Zr  Zr2  1  0.56  0.24  0.45  1.0
  Ti  Ti3  1  -0.0  0.0  0.33  1.0

K Zr Zr Ti
K Zr Zr Ti 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o + o 2 3 o + + 