data_NaMn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMn4Bi
_chemical_formula_sum   'Na1 Mn4 Bi1'
_cell_volume   117.56
_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
  Na  Na5  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.91  0.91  0.86  1.0
  Mn  Mn2  1  0.91  0.86  0.91  1.0
  Mn  Mn3  1  0.86  0.91  0.91  1.0
  Mn  Mn4  1  0.86  0.86  0.86  1.0
  Bi  Bi0  1  0.94  0.94  0.94  1.0

data_NaMn4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   13.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaMn4Bi
_chemical_formula_sum   'Na3 Mn12 Bi3'
_cell_volume   352.69
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.03  0.02  0.1  1.0
  Mn  Mn2  3  0.0  0.0  0.14  1.0
  Bi  Bi3  3  0.0  0.0  0.06  1.0

Na Mn Mn Mn Mn Bi
Na Mn Mn Mn Mn Bi 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
NaBi(Mn)4 is alpha carbon monoxide-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Mn clusters and three NaBi clusters. In each Mn cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2) and two equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 0.49 Å. Both Mn(1)-Mn(1) bond lengths are 0.28 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to three equivalent Mn(1) atoms. In each NaBi cluster, Na(1) is bonded in a single-bond geometry to one Bi(1) atom. The Na(1)-Bi(1) bond length is 0.75 Å. Bi(1) is bonded in a distorted single-bond geometry to one Na(1) atom.