data_K2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2GaCu
_chemical_formula_sum   'K2 Ga1 Cu1'
_cell_volume   129.63
_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  0.82  0.6  0.85  1.0
  K  K3  1  0.82  0.4  0.85  1.0
  Ga  Ga1  1  0.65  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_K2GaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   105.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2GaCu
_chemical_formula_sum   'K2 Ga1 Cu1'
_cell_volume   129.63
_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  0.85  0.82  0.4  1.0
  K  K1  1  0.85  0.82  0.6  1.0
  Ga  Ga2  1  0.0  0.65  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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