data_K2MnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MnCu
_chemical_formula_sum   'K2 Mn1 Cu1'
_cell_volume   133.52
_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  K1  1  0.58  0.0  0.95  1.0
  K  K2  1  0.58  0.0  0.74  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.85  1.0

data_K2MnCu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2MnCu
_chemical_formula_sum   'K2 Mn1 Cu1'
_cell_volume   133.61
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.58  0.0  0.74  1.0
  K  K1  1  0.58  0.0  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.85  1.0

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