# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

data_0K-goodfit

# phase info for Mn1 O2 follows
_pd_phase_name  "Mn1 O2"
_cell_length_a  9.801064
_cell_length_b  9.801064
_cell_length_c  2.860607
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  274.792
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  "I 4/m"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -y,x,z
     3  -x,-y,z
     4  y,-x,z
     5  -x,-y,-z
     6  y,-x,-z
     7  x,y,-z
     8  -y,x,-z
     9  1/2+x,1/2+y,1/2+z
    10  1/2-y,1/2+x,1/2+z
    11  1/2-x,1/2-y,1/2+z
    12  1/2+y,1/2-x,1/2+z
    13  1/2-x,1/2-y,1/2-z
    14  1/2+y,1/2-x,1/2-z
    15  1/2+x,1/2+y,1/2-z
    16  1/2-y,1/2+x,1/2-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
Mn1    Mn4+ 0.35460(30) 0.17041(27) 0.00000     1.000      Uiso 0.0046(7)  8   
O1     O2-  0.1391(9)   0.1959(6)   0.00000     1.000      Uiso 0.0057(28) 8   
O2     O2-  0.1846(10)  0.4751(12)  0.00000     1.000      Uiso 0.0177(30) 8   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Mn   8
  O    16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  8
_chemical_formula_sum  "Mn O2"
_chemical_formula_weight  86.94
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
