data_KBaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   44.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaGa2
_chemical_formula_sum   'K1 Ba1 Ga2'
_cell_volume   140.46
_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  K3  1  0.0  0.0  0.27  1.0
  Ba  Ba0  1  0.27  0.0  0.85  1.0
  Ga  Ga1  1  0.0  0.0  0.82  1.0
  Ga  Ga2  1  0.27  0.0  0.61  1.0

data_KBaGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   5.05
_cell_length_c   6.63
_cell_angle_alpha   112.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaGa2
_chemical_formula_sum   'K1 Ba1 Ga2'
_cell_volume   140.46
_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  0.27  0.27  1.0
  Ba  Ba1  1  0.73  0.85  0.85  1.0
  Ga  Ga2  1  0.0  0.82  0.82  1.0
  Ga  Ga3  1  0.73  0.61  0.61  1.0

K Ba Ga Ga
K Ba Ga Ga 0 2 o o - 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 