data_KSrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrTi2
_chemical_formula_sum   'K1 Sr1 Ti2'
_cell_volume   122.36
_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
  Sr  Sr1  1  0.0  0.0  0.1  1.0
  Ti  Ti2  1  0.9  0.0  0.95  1.0
  Ti  Ti3  1  0.9  0.0  0.25  1.0

data_KSrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrTi2
_chemical_formula_sum   'K1 Sr1 Ti2'
_cell_volume   122.36
_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
  Sr  Sr1  1  0.0  0.0  0.1  1.0
  Ti  Ti2  1  0.9  0.0  0.25  1.0
  Ti  Ti3  1  0.9  0.0  0.95  1.0

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