data_KCaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   125.71
_cell_angle_beta   125.71
_cell_angle_gamma   80.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaGa2
_chemical_formula_sum   'K1 Ca1 Ga2'
_cell_volume   106.98
_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  0.0  1.0
  Ca  Ca0  1  0.52  0.0  0.11  1.0
  Ga  Ga1  1  0.0  0.0  0.22  1.0
  Ga  Ga2  1  0.0  0.52  0.11  1.0

data_KCaGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.52
_cell_angle_alpha   117.15
_cell_angle_beta   117.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaGa2
_chemical_formula_sum   'K1 Ca1 Ga2'
_cell_volume   106.98
_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
  Ca  Ca1  1  0.89  0.0  0.41  1.0
  Ga  Ga2  1  0.41  0.52  0.41  1.0
  Ga  Ga3  1  0.78  0.0  0.78  1.0

K Ca Ga Ga
K Ca Ga Ga 0 2 o o o 0 1 o o o 0 3 o o o 1 2 + o o 2 3 o - o 