data_KBaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.61
_cell_length_b   12.61
_cell_length_c   12.61
_cell_angle_alpha   15.63
_cell_angle_beta   15.63
_cell_angle_gamma   15.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTi2
_chemical_formula_sum   'K1 Ba1 Ti2'
_cell_volume   126.91
_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
  Ba  Ba0  1  0.0  0.0  0.68  1.0
  Ti  Ti2  1  0.0  0.0  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.13  1.0

data_KBaTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   3.43
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   99.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaTi2
_chemical_formula_sum   'K2 Ba2 Ti4'
_cell_volume   253.82
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  2  0.0  0.0  0.32  1.0
  Ti  Ti2  2  0.0  0.0  0.77  1.0
  Ti  Ti3  2  0.0  0.0  0.87  1.0

K Ba Ti Ti
K Ba Ti Ti 0 3 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 