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

data_3D\Atomistic
_audit_creation_date              2008-06-27
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PNMA'
_symmetry_Int_Tables_number       62
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z
  x+1/2,-y+1/2,-z+1/2
  -x,-y,-z
  x+1/2,y,-z+1/2
  x,-y+1/2,z
  -x+1/2,y+1/2,z+1/2
_cell_length_a                    6.5718
_cell_length_b                    6.9844
_cell_length_c                    4.3903
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
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
F2     F     0.1612(8)   0.0651(6)   0.395(1)   0.01000  Uiso   1.00
Gd1    Gd    0.3665(1)   0.25000   0.0633(2)   0.01000  Uiso   1.00
F1     F     0.5252(9)   0.25000   0.581(2)  0.01000  Uiso   1.00
