data_KMnCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnCl4
_chemical_formula_sum   'K1 Mn1 Cl4'
_cell_volume   162.61
_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  K4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.17  0.17  0.17  1.0
  Cl  Cl0  1  0.25  0.25  0.41  1.0
  Cl  Cl1  1  0.25  0.41  0.25  1.0
  Cl  Cl2  1  0.41  0.25  0.25  1.0
  Cl  Cl3  1  0.41  0.41  0.41  1.0

data_KMnCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMnCl4
_chemical_formula_sum   'K3 Mn3 Cl12'
_cell_volume   487.82
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.83  1.0
  Cl  Cl2  9  0.05  0.11  0.69  1.0
  Cl  Cl3  3  0.0  0.0  0.59  1.0

K Mn Cl Cl Cl Cl
KMnCl4 crystallizes in the trigonal R3m space group. K(1) is bonded in a trigonal pyramidal geometry to one Mn(1) and three equivalent Cl(1) atoms. The K(1)-Mn(1) bond length is 2.49 Å. All K(1)-Cl(1) bond lengths are 3.00 Å. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Cl(1) atoms. All Mn(1)-Cl(1) bond lengths are 2.16 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 3-coordinate geometry to three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 1.72 Å. In the second Cl site, Cl(1) is bonded in a 4-coordinate geometry to one K(1), one Mn(1), one Cl(2), and two equivalent Cl(1) atoms. Both Cl(1)-Cl(1) bond lengths are 0.99 Å.