data_KCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.14
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu3
_chemical_formula_sum   'K1 Cu3'
_cell_volume   75.81
_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
  Cu  Cu0  1  0.16  0.07  0.46  1.0
  Cu  Cu1  1  0.33  0.0  0.4  1.0
  Cu  Cu2  1  0.19  0.07  0.33  1.0

data_KCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.14
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu3
_chemical_formula_sum   'K1 Cu3'
_cell_volume   75.81
_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
  Cu  Cu1  1  0.16  0.07  0.46  1.0
  Cu  Cu2  1  0.19  0.07  0.33  1.0
  Cu  Cu3  1  0.33  0.0  0.4  1.0

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