data_KBaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   3.28
_cell_angle_alpha   96.9
_cell_angle_beta   96.9
_cell_angle_gamma   123.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTi2
_chemical_formula_sum   'K1 Ba1 Ti2'
_cell_volume   126.95
_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  0.29  0.0  0.0  1.0
  Ti  Ti2  1  0.23  0.04  0.59  1.0
  Ti  Ti3  1  0.23  0.96  0.59  1.0

data_KBaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   6.56
_cell_length_c   6.92
_cell_angle_alpha   114.59
_cell_angle_beta   96.9
_cell_angle_gamma   104.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTi2
_chemical_formula_sum   'K1 Ba1 Ti2'
_cell_volume   126.95
_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
  Ba  Ba1  1  0.0  0.0  0.29  1.0
  Ti  Ti2  1  0.54  0.96  0.19  1.0
  Ti  Ti3  1  0.63  0.04  0.27  1.0

K Ba Ti Ti