data_SOD_publ

_pd_block_id
  2011-12-19T14:41|SOD|sodalite.cif|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2011-12-19T14:41
_audit_author_name                     sodalite.cif
_audit_update_record
; 2011-12-19T14:41  Initial CIF as created by GSAS2CIF
;



# 8. Phase information from GSAS

_pd_phase_name
    "from D:/AselDocuments/DiffractionFitting/SOD/Fitch_etal.cif"
_cell_length_a                         8.670828
_cell_length_b                         8.670828
_cell_length_c                         8.670828
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "P -4 3 n"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +y+1/2,-x+1/2,-z+1/2 
       5 -z+1/2,+y+1/2,-x+1/2 
       6 -x+1/2,-z+1/2,+y+1/2 
       7 -x,-y,+z 
       8 -z,+x,-y 
       9 -y,-z,+x 
      10 +x,-y,-z 
      11 +z,-x,-y 
      12 -y,+z,-x 
      13 -y+1/2,+x+1/2,-z+1/2 
      14 -z+1/2,-y+1/2,+x+1/2 
      15 +x+1/2,-z+1/2,-y+1/2 
      16 +x+1/2,+z+1/2,+y+1/2 
      17 +y+1/2,+x+1/2,+z+1/2 
      18 +z+1/2,+y+1/2,+x+1/2 
      19 +y,-z,-x 
      20 -y+1/2,-x+1/2,+z+1/2 
      21 +z+1/2,-y+1/2,-x+1/2 
      22 -x+1/2,+z+1/2,-y+1/2 
      23 -x,+y,-z 
      24 -z,-x,+y 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Si
Si1     0.25         0.0          0.5          1.0        Uiso   0.09700         6
O-
O1      0.152313     0.134760     0.428325     1.0        Uiso   0.01322        24
Al
Al1     0.25         0.5          0.0          1.0        Uiso   0.09700         6
Br
Br1     0.0          0.0          0.0          1.0        Uiso   0.01209        2
Na
Na1     0.171836     0.171836     0.171836     1.0        Uiso   0.00100       8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Si  6.0        
                   O- 24.0        
                   Al  6.0        
                   Br  2.0        
                   Na  8.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al3 Br Na4 O12 Si3"
_chemical_formula_weight               529.06
_cell_formula_units_Z                  2

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
   ?   ?   ?   ?   ?   ?

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
   ?   ?   ?   ?   ?   ?   ?   ?
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
