data_KMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   122.77
_cell_angle_beta   122.77
_cell_angle_gamma   85.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn
_chemical_formula_sum   'K2 Mn2'
_cell_volume   128.15
_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  K0  1  0.0  0.75  0.11  1.0
  K  K1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.75  0.0  0.11  1.0
  Mn  Mn3  1  0.0  0.0  0.23  1.0

data_KMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.75
_cell_angle_alpha   118.62
_cell_angle_beta   118.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn
_chemical_formula_sum   'K2 Mn2'
_cell_volume   128.15
_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  K0  1  0.0  0.0  0.0  1.0
  K  K1  1  0.64  0.75  0.64  1.0
  Mn  Mn2  1  0.77  0.0  0.77  1.0
  Mn  Mn3  1  0.89  0.0  0.64  1.0

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