data_KMnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   140.47
_cell_angle_beta   118.37
_cell_angle_gamma   75.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnCu2
_chemical_formula_sum   'K1 Mn1 Cu2'
_cell_volume   87.86
_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  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.29  1.0
  Cu  Cu0  1  0.84  0.0  0.63  1.0
  Cu  Cu1  1  0.0  0.78  0.66  1.0

data_KMnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   61.63
_cell_angle_beta   70.23
_cell_angle_gamma   70.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnCu2
_chemical_formula_sum   'K1 Mn1 Cu2'
_cell_volume   87.86
_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
  Mn  Mn1  1  0.0  -0.0  0.29  1.0
  Cu  Cu2  1  0.0  0.16  0.63  1.0
  Cu  Cu3  1  0.78  0.0  0.88  1.0

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