data_KCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   8.81
_cell_length_c   8.81
_cell_angle_alpha   152.27
_cell_angle_beta   152.27
_cell_angle_gamma   39.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu3
_chemical_formula_sum   'K2 Cu6'
_cell_volume   147.76
_cell_formula_units_Z   2
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  K6  1  0.0  0.0  0.37  1.0
  K  K7  1  0.0  0.0  0.21  1.0
  Cu  Cu0  1  0.0  0.11  0.0  1.0
  Cu  Cu1  1  0.11  0.0  0.0  1.0
  Cu  Cu2  1  0.11  0.0  0.14  1.0
  Cu  Cu3  1  0.0  0.11  0.14  1.0
  Cu  Cu4  1  0.0  0.0  0.43  1.0
  Cu  Cu5  1  0.0  0.0  0.15  1.0

data_KCu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCu3
_chemical_formula_sum   'K4 Cu12'
_cell_volume   295.52
_cell_formula_units_Z   4
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  0.21  0.0  0.21  1.0
  K  K1  2  0.37  0.0  0.37  1.0
  Cu  Cu2  4  0.09  0.06  0.03  1.0
  Cu  Cu3  4  0.44  0.56  0.89  1.0
  Cu  Cu4  2  0.15  0.0  0.15  1.0
  Cu  Cu5  2  0.43  0.0  0.43  1.0

K K Cu Cu Cu Cu Cu Cu
K K Cu Cu Cu Cu Cu Cu 0 6 o o o 1 7 o o o 2 3 o o o 4 5 o o o 