data_KZrTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   151.31
_cell_angle_beta   151.31
_cell_angle_gamma   41.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrTi
_chemical_formula_sum   'K1 Zr1 Ti1'
_cell_volume   95.41
_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  0.96  1.0
  Zr  Zr2  1  0.0  0.0  0.14  1.0
  Ti  Ti1  1  0.0  0.0  0.84  1.0

data_KZrTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   110.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrTi
_chemical_formula_sum   'K2 Zr2 Ti2'
_cell_volume   190.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.46  0.5  0.96  1.0
  Zr  Zr1  2  0.14  0.0  0.14  1.0
  Ti  Ti2  2  0.34  0.5  0.84  1.0

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