# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'New structure'
_cell_length_a                         12.80900
_cell_length_b                         12.95600
_cell_length_c                         6.57900
_cell_angle_alpha                      90
_cell_angle_beta                       115.76500
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'C 2/c'
_symmetry_Int_Tables_number            15

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, y, -z+1/2'
   'x, -y, z+1/2'
   'x+1/2, y+1/2, z'
   '-x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Na1        1.0     0.000000      0.767700      0.250000     Uiso  0.017000 Na
   Na2        0.6400  0.000000      0.000000      0.000000     Uiso  0.024100 Na
   Na3        0.8000  0.000000      0.480300      0.250000     Uiso  0.025300 Na
   Mn1        0.8900  0.729500      0.152000      0.149500     Uiso  0.006500 Mn
   S1         1.0     0.000000      0.214600      0.250000     Uiso  0.021400 S
   O11        1.0     0.074800      0.857200      0.705900     Uiso  0.021800 O
   O12        1.0     0.448500      0.213100      0.541200     Uiso  0.030000 O
   S2         1.0     0.762100      0.599400      0.869000     Uiso  0.017100 S
   O21        1.0     0.776800      0.670300      0.696200     Uiso  0.041900 O
   O22        1.0     0.338800      0.992700      0.375200     Uiso  0.021400 O
   O23        1.0     0.367500      0.583800      0.677100     Uiso  0.071100 O
   O24        1.0     0.331500      0.158800      0.083900     Uiso  0.013100 O
