################################################################################
#                                                                              #
#                                   SAINT                                      #
#    Surface and Interface Toolkit for the Materials Chemistry Community       #
#                           saint.chem.ucl.ac.uk                               #
#                           Energy = -2049. 4 eV                               #
#                                                                              #
################################################################################
data_bulk_model

_audit_creation_method             'Generated using SAINT'

_cell_length_a          3.6103
_cell_length_b          3.6103
_cell_length_c          3.6103
_cell_angle_alpha      90.0000
_cell_angle_beta       90.0000
_cell_angle_gamma      90.0000
_cell_volume             47.06
 
_symmetry_cell_setting                   'cubic'
_symmetry_space_group_name_H-M    'Fd-3m    '
_symmetry_Int_Tables_number      227

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z                                                                         
2 -x+1/2,-y,z+1/2                                                               
3 -x,y+1/2,-z+1/2                                                               
4 x+1/2,-y+1/2,-z                                                               
5 z,x,y                                                                         
6 z+1/2,-x+1/2,-y                                                               
7 -z+1/2,-x,y+1/2                                                               
8 -z,x+1/2,-y+1/2                                                               
9 y,z,x                                                                         
10 -y,z+1/2,-x+1/2                                                              
11 y+1/2,-z+1/2,-x                                                              
12 -y+1/2,-z,x+1/2                                                              
13 y+3/4,x+1/4,-z+1/4                                                           
14 -y-1/4,-x-1/4,-z-1/4                                                         
15 y+1/4,-x+1/4,z+3/4                                                           
16 -y+1/4,x+3/4,z+1/4                                                           
17 x+3/4,z+1/4,-y+1/4                                                           
18 -x+1/4,z+3/4,y+1/4                                                           
19 -x-1/4,-z-1/4,-y-1/4                                                         
20 x+1/4,-z+1/4,y+3/4                                                           
21 z+3/4,y+1/4,-x+1/4                                                           
22 z+1/4,-y+1/4,x+3/4                                                           
23 -z+1/4,y+3/4,x+1/4                                                           
24 -z-1/4,-y-1/4,-x-1/4                                                         
25 -x-1/4,-y-1/4,-z-1/4                                                         
26 x+1/4,y+3/4,-z+1/4                                                           
27 x+3/4,-y+1/4,z+1/4                                                           
28 -x+1/4,y+1/4,z+3/4                                                           
29 -z-1/4,-x-1/4,-y-1/4                                                         
30 -z+1/4,x+1/4,y+3/4                                                           
31 z+1/4,x+3/4,-y+1/4                                                           
32 z+3/4,-x+1/4,y+1/4                                                           
33 -y-1/4,-z-1/4,-x-1/4                                                         
34 y+3/4,-z+1/4,x+1/4                                                           
35 -y+1/4,z+1/4,x+3/4                                                           
36 y+1/4,z+3/4,-x+1/4                                                           
37 -y,-x+1/2,z+1/2                                                              
38 y,x,z                                                                        
39 -y+1/2,x+1/2,-z                                                              
40 y+1/2,-x,-z+1/2                                                              
41 -x,-z+1/2,y+1/2                                                              
42 x+1/2,-z,-y+1/2                                                              
43 x,z,y                                                                        
44 -x+1/2,z+1/2,-y                                                              
45 -z,-y+1/2,x+1/2                                                              
46 -z+1/2,y+1/2,-x                                                              
47 z+1/2,-y,-x+1/2                                                              
48 z,y,x                                                                        
49 x,y+1/2,z+1/2                                                                
50 -x+1/2,-y+1/2,z                                                              
51 -x,y,-z                                                                      
52 x+1/2,-y,-z+1/2                                                              
53 z,x+1/2,y+1/2                                                                
54 z+1/2,-x,-y+1/2                                                              
55 -z+1/2,-x+1/2,y                                                              
56 -z,x,-y                                                                      
57 y,z+1/2,x+1/2                                                                
58 -y,z,-x                                                                      
59 y+1/2,-z,-x+1/2                                                              
60 -y+1/2,-z+1/2,x                                                              
61 y+3/4,x+3/4,-z-1/4                                                           
62 -y-1/4,-x+1/4,-z+1/4                                                         
63 y+1/4,-x-1/4,z+1/4                                                           
64 -y+1/4,x+1/4,z+3/4                                                           
65 x+3/4,z+3/4,-y-1/4                                                           
66 -x+1/4,z+1/4,y+3/4                                                           
67 -x-1/4,-z+1/4,-y+1/4                                                         
68 x+1/4,-z-1/4,y+1/4                                                           
69 z+3/4,y+3/4,-x-1/4                                                           
70 z+1/4,-y-1/4,x+1/4                                                           
71 -z+1/4,y+1/4,x+3/4                                                           
72 -z-1/4,-y+1/4,-x+1/4                                                         
73 -x-1/4,-y+1/4,-z+1/4                                                         
74 x+1/4,y+1/4,-z-1/4                                                           
75 x+3/4,-y-1/4,z+3/4                                                           
76 -x+1/4,y+3/4,z+1/4                                                           
77 -z-1/4,-x+1/4,-y+1/4                                                         
78 -z+1/4,x+3/4,y+1/4                                                           
79 z+1/4,x+1/4,-y-1/4                                                           
80 z+3/4,-x-1/4,y+3/4                                                           
81 -y-1/4,-z+1/4,-x+1/4                                                         
82 y+3/4,-z-1/4,x+3/4                                                           
83 -y+1/4,z+3/4,x+1/4                                                           
84 y+1/4,z+1/4,-x-1/4                                                           
85 -y,-x,z                                                                      
86 y,x+1/2,z+1/2                                                                
87 -y+1/2,x,-z+1/2                                                              
88 y+1/2,-x+1/2,-z                                                              
89 -x,-z,y                                                                      
90 x+1/2,-z+1/2,-y                                                              
91 x,z+1/2,y+1/2                                                                
92 -x+1/2,z,-y+1/2                                                              
93 -z,-y,x                                                                      
94 -z+1/2,y,-x+1/2                                                              
95 z+1/2,-y+1/2,-x                                                              
96 z,y+1/2,x+1/2                                                                
97 x+1/2,y,z+1/2                                                                
98 -x,-y,z                                                                      
99 -x+1/2,y+1/2,-z                                                              
100 x,-y+1/2,-z+1/2                                                             
101 z+1/2,x,y+1/2                                                               
102 z,-x+1/2,-y+1/2                                                             
103 -z,-x,y                                                                     
104 -z+1/2,x+1/2,-y                                                             
105 y+1/2,z,x+1/2                                                               
106 -y+1/2,z+1/2,-x                                                             
107 y,-z+1/2,-x+1/2                                                             
108 -y,-z,x                                                                     
109 y+1/4,x+1/4,-z-1/4                                                          
110 -y+1/4,-x-1/4,-z+1/4                                                        
111 y+3/4,-x+1/4,z+1/4                                                          
112 -y-1/4,x+3/4,z+3/4                                                          
113 x+1/4,z+1/4,-y-1/4                                                          
114 -x-1/4,z+3/4,y+3/4                                                          
115 -x+1/4,-z-1/4,-y+1/4                                                        
116 x+3/4,-z+1/4,y+1/4                                                          
117 z+1/4,y+1/4,-x-1/4                                                          
118 z+3/4,-y+1/4,x+1/4                                                          
119 -z-1/4,y+3/4,x+3/4                                                          
120 -z+1/4,-y-1/4,-x+1/4                                                        
121 -x+1/4,-y-1/4,-z+1/4                                                        
122 x+3/4,y+3/4,-z-1/4                                                          
123 x+1/4,-y+1/4,z+3/4                                                          
124 -x-1/4,y+1/4,z+1/4                                                          
125 -z+1/4,-x-1/4,-y+1/4                                                        
126 -z-1/4,x+1/4,y+1/4                                                          
127 z+3/4,x+3/4,-y-1/4                                                          
128 z+1/4,-x+1/4,y+3/4                                                          
129 -y+1/4,-z-1/4,-x+1/4                                                        
130 y+1/4,-z+1/4,x+3/4                                                          
131 -y-1/4,z+1/4,x+1/4                                                          
132 y+3/4,z+3/4,-x-1/4                                                          
133 -y+1/2,-x+1/2,z                                                             
134 y+1/2,x,z+1/2                                                               
135 -y,x+1/2,-z+1/2                                                             
136 y,-x,-z                                                                     
137 -x+1/2,-z+1/2,y                                                             
138 x,-z,-y                                                                     
139 x+1/2,z,y+1/2                                                               
140 -x,z+1/2,-y+1/2                                                             
141 -z+1/2,-y+1/2,x                                                             
142 -z,y+1/2,-x+1/2                                                             
143 z,-y,-x                                                                     
144 z+1/2,y,x+1/2                                                               
145 x+1/2,y+1/2,z                                                               
146 -x,-y+1/2,z+1/2                                                             
147 -x+1/2,y,-z+1/2                                                             
148 x,-y,-z                                                                     
149 z+1/2,x+1/2,y                                                               
150 z,-x,-y                                                                     
151 -z,-x+1/2,y+1/2                                                             
152 -z+1/2,x,-y+1/2                                                             
153 y+1/2,z+1/2,x                                                               
154 -y+1/2,z,-x+1/2                                                             
155 y,-z,-x                                                                     
156 -y,-z+1/2,x+1/2                                                             
157 y+1/4,x+3/4,-z+1/4                                                          
158 -y+1/4,-x+1/4,-z-1/4                                                        
159 y+3/4,-x-1/4,z+3/4                                                          
160 -y-1/4,x+1/4,z+1/4                                                          
161 x+1/4,z+3/4,-y+1/4                                                          
162 -x-1/4,z+1/4,y+1/4                                                          
163 -x+1/4,-z+1/4,-y-1/4                                                        
164 x+3/4,-z-1/4,y+3/4                                                          
165 z+1/4,y+3/4,-x+1/4                                                          
166 z+3/4,-y-1/4,x+3/4                                                          
167 -z-1/4,y+1/4,x+1/4                                                          
168 -z+1/4,-y+1/4,-x-1/4                                                        
169 -x+1/4,-y+1/4,-z-1/4                                                        
170 x+3/4,y+1/4,-z+1/4                                                          
171 x+1/4,-y-1/4,z+1/4                                                          
172 -x-1/4,y+3/4,z+3/4                                                          
173 -z+1/4,-x+1/4,-y-1/4                                                        
174 -z-1/4,x+3/4,y+3/4                                                          
175 z+3/4,x+1/4,-y+1/4                                                          
176 z+1/4,-x-1/4,y+1/4                                                          
177 -y+1/4,-z+1/4,-x-1/4                                                        
178 y+1/4,-z-1/4,x+1/4                                                          
179 -y-1/4,z+3/4,x+3/4                                                          
180 y+3/4,z+1/4,-x+1/4                                                          
181 -y+1/2,-x,z+1/2                                                             
182 y+1/2,x+1/2,z                                                               
183 -y,x,-z                                                                     
184 y,-x+1/2,-z+1/2                                                             
185 -x+1/2,-z,y+1/2                                                             
186 x,-z+1/2,-y+1/2                                                             
187 x+1/2,z+1/2,y                                                               
188 -x,z,-y                                                                     
189 -z+1/2,-y,x+1/2                                                             
190 -z,y,-x                                                                     
191 z,-y+1/2,-x+1/2                                                             
192 z+1/2,y+1/2,x                                                               

loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C         0.25000000        0.75000000        0.75000000
