# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2015

data_1g
_audit_creation_date              2014-07-14
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'R-3M'
_symmetry_Int_Tables_number       166
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z
  x-y,-y,-z
  -x,-x+y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
  x+2/3,y+1/3,z+1/3
  -y+2/3,x-y+1/3,z+1/3
  -x+y+2/3,-x+1/3,z+1/3
  y+2/3,x+1/3,-z+1/3
  x-y+2/3,-y+1/3,-z+1/3
  -x+2/3,-x+y+1/3,-z+1/3
  -x+2/3,-y+1/3,-z+1/3
  y+2/3,-x+y+1/3,-z+1/3
  x-y+2/3,x+1/3,-z+1/3
  -y+2/3,-x+1/3,z+1/3
  -x+y+2/3,y+1/3,z+1/3
  x+2/3,x-y+1/3,z+1/3
  x+1/3,y+2/3,z+2/3
  -y+1/3,x-y+2/3,z+2/3
  -x+y+1/3,-x+2/3,z+2/3
  y+1/3,x+2/3,-z+2/3
  x-y+1/3,-y+2/3,-z+2/3
  -x+1/3,-x+y+2/3,-z+2/3
  -x+1/3,-y+2/3,-z+2/3
  y+1/3,-x+y+2/3,-z+2/3
  x-y+1/3,x+2/3,-z+2/3
  -y+1/3,-x+2/3,z+2/3
  -x+y+1/3,y+2/3,z+2/3
  x+1/3,x-y+2/3,z+2/3
_cell_length_a                    24.5937
_cell_length_b                    24.5937
_cell_length_c                    8.3196
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1     N     0.92617   0.27789   0.54006   0.03712  Uiso   1.00
C1     C     0.87599   0.22165   0.58407   0.03712  Uiso   1.00
H1B    H     0.84953   0.33618   0.43497   0.03712  Uiso   0.50
Mn1    Mn    0.94981   0.33333   0.33333   0.03712  Uiso   1.00
O1     O     0.86891   0.33333   0.33333   0.03712  Uiso   0.50
Cl1    Cl    1.00000   0.42333   0.50000   0.03712  Uiso   1.00
N2     N     0.96469   0.29802   0.66667   0.03712  Uiso   1.00
C2     C     0.82050   0.17950   0.49999   0.03712  Uiso   1.00
H2A    H     0.81063   0.18937   0.38050   0.03712  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1     Mn1     2.089   .     S
N1     N2      1.335   .     A
N1     C1      1.365   .     A
C1     C2      1.418   .     A
C1     C1      1.471   16_546 S
H1B    O1      0.990   .     S
Mn1    N1      2.089   29    S
Mn1    O1      1.990   .     S
Mn1    Cl1     2.369   .     S
Mn1    Cl1     2.369   26_644 S
Mn1    N2      2.103   6_766 S
O1     H1B     0.990   29    S
Cl1    Mn1     2.369   6_766 S
N2     N1      1.335   16_546 A
N2     Mn1     2.103   6_766 S
C2     C1      1.418   10_665 A
C2     H2A     1.079   .     S
