data_KCaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   5.65
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTi2
_chemical_formula_sum   'K1 Ca1 Ti2'
_cell_volume   136.08
_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
  Ca  Ca0  1  0.95  0.0  0.82  1.0
  Ti  Ti2  1  1.0  0.83  0.79  1.0
  Ti  Ti3  1  0.9  0.83  0.84  1.0

data_KCaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.65
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTi2
_chemical_formula_sum   'K1 Ca1 Ti2'
_cell_volume   136.08
_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
  Ca  Ca1  1  0.95  0.0  0.82  1.0
  Ti  Ti2  1  0.9  0.83  0.84  1.0
  Ti  Ti3  1  1.0  0.83  0.79  1.0

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