data_KCaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   3.15
_cell_angle_alpha   98.34
_cell_angle_beta   98.34
_cell_angle_gamma   122.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTi2
_chemical_formula_sum   'K1 Ca1 Ti2'
_cell_volume   111.54
_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  0.18  0.0  0.0  1.0
  Ti  Ti2  1  0.11  0.92  0.5  1.0
  Ti  Ti3  1  0.11  0.08  0.5  1.0

data_KCaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   6.17
_cell_length_c   6.65
_cell_angle_alpha   114.64
_cell_angle_beta   98.34
_cell_angle_gamma   101.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTi2
_chemical_formula_sum   'K1 Ca1 Ti2'
_cell_volume   111.54
_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  -0.0  0.0  0.18  1.0
  Ti  Ti2  1  0.43  0.92  0.03  1.0
  Ti  Ti3  1  0.58  0.08  0.19  1.0

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