data_KYGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   148.17
_cell_angle_beta   129.89
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYGa2
_chemical_formula_sum   'K1 Y1 Ga2'
_cell_volume   103.65
_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  0.31  1.0
  Y  Y3  1  0.0  0.7  0.14  1.0
  Ga  Ga0  1  0.0  0.0  0.27  1.0
  Ga  Ga1  1  0.75  0.0  0.28  1.0

data_KYGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.4
_cell_length_c   6.37
_cell_angle_alpha   115.06
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYGa2
_chemical_formula_sum   'K1 Y1 Ga2'
_cell_volume   103.65
_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  0.31  0.31  1.0
  Y  Y1  1  0.3  0.44  0.44  1.0
  Ga  Ga2  1  0.0  0.27  0.27  1.0
  Ga  Ga3  1  0.0  0.28  0.54  1.0

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