data_KTiGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.15
_cell_angle_beta   133.15
_cell_angle_gamma   68.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiGa2
_chemical_formula_sum   'K1 Ti1 Ga2'
_cell_volume   89.9
_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  K2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.21  0.0  0.3  1.0
  Ga  Ga0  1  0.0  0.0  0.6  1.0
  Ga  Ga1  1  0.0  0.21  0.3  1.0

data_KTiGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.56
_cell_angle_alpha   113.42
_cell_angle_beta   113.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiGa2
_chemical_formula_sum   'K1 Ti1 Ga2'
_cell_volume   89.9
_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
  Ti  Ti1  1  0.3  0.09  0.09  1.0
  Ga  Ga2  1  0.09  0.3  0.09  1.0
  Ga  Ga3  1  0.6  0.6  0.6  1.0

K Ti Ga Ga