data_K2AlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.02
_cell_length_b   12.02
_cell_length_c   12.02
_cell_angle_alpha   16.98
_cell_angle_beta   16.98
_cell_angle_gamma   16.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2AlGa
_chemical_formula_sum   'K2 Al1 Ga1'
_cell_volume   129.01
_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  0.67  1.0
  K  K3  1  0.0  0.0  0.85  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.76  1.0

data_K2AlGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.55
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   99.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2AlGa
_chemical_formula_sum   'K4 Al2 Ga2'
_cell_volume   258.02
_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  0.33  1.0
  K  K1  2  -0.0  0.0  0.15  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Ga  Ga3  2  -0.0  0.0  0.24  1.0

K K Al Ga
K K Al Ga 0 3 o o o 1 3 o o o 1 2 o o + 