# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Clathrate'
_chemical_formula_sum 'Si'
 
loop_
_publ_author_name
 'Gary B. Adams'
 'Michael O'Keeffe'
 'Alexander A. Demkov'
 'Otto F. Sankey'
 'Yin-Min Huang'
_journal_name_full
;
Physical Review B
;
_journal_volume 49
_journal_year 1994
_journal_page_first 8048
_journal_page_last 8053
_publ_Section_title
;
 Wide-band-gap Si in open fourfold-coordinated clathrate structures
;

_aflow_proto 'A_cF136_227_aeg' 
_aflow_params 'a,x2,x3,z3' 
_aflow_params_values '14.864,0.2624,0.1824,0.3701' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'cF136' 

_symmetry_space_group_name_Hall "-F 4vw 2vw 3 Fd(-3)m"
_symmetry_space_group_name_H-M "F d -3 m:2"
_symmetry_Int_Tables_number 227

_cell_length_a    14.86400
_cell_length_b    14.86400
_cell_length_c    14.86400
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/4,-z+1/4
3 -x+1/4,y,-z+1/4
4 -x+1/4,-y+1/4,z
5 y,z,x
6 y,-z+1/4,-x+1/4
7 -y+1/4,z,-x+1/4
8 -y+1/4,-z+1/4,x
9 z,x,y
10 z,-x+1/4,-y+1/4
11 -z+1/4,x,-y+1/4
12 -z+1/4,-x+1/4,y
13 -y,-x,-z
14 -y,x+1/4,z+1/4
15 y+1/4,-x,z+1/4
16 y+1/4,x+1/4,-z
17 -x,-z,-y
18 -x,z+1/4,y+1/4
19 x+1/4,-z,y+1/4
20 x+1/4,z+1/4,-y
21 -z,-y,-x
22 -z,y+1/4,x+1/4
23 z+1/4,-y,x+1/4
24 z+1/4,y+1/4,-x
25 -x,-y,-z
26 -x,y+1/4,z+1/4
27 x+1/4,-y,z+1/4
28 x+1/4,y+1/4,-z
29 -y,-z,-x
30 -y,z+1/4,x+1/4
31 y+1/4,-z,x+1/4
32 y+1/4,z+1/4,-x
33 -z,-x,-y
34 -z,x+1/4,y+1/4
35 z+1/4,-x,y+1/4
36 z+1/4,x+1/4,-y
37 y,x,z
38 y,-x+1/4,-z+1/4
39 -y+1/4,x,-z+1/4
40 -y+1/4,-x+1/4,z
41 x,z,y
42 x,-z+1/4,-y+1/4
43 -x+1/4,z,-y+1/4
44 -x+1/4,-z+1/4,y
45 z,y,x
46 z,-y+1/4,-x+1/4
47 -z+1/4,y,-x+1/4
48 -z+1/4,-y+1/4,x
49 x,y+1/2,z+1/2
50 x,-y+3/4,-z+3/4
51 -x+1/4,y+1/2,-z+3/4
52 -x+1/4,-y+3/4,z+1/2
53 y,z+1/2,x+1/2
54 y,-z+3/4,-x+3/4
55 -y+1/4,z+1/2,-x+3/4
56 -y+1/4,-z+3/4,x+1/2
57 z,x+1/2,y+1/2
58 z,-x+3/4,-y+3/4
59 -z+1/4,x+1/2,-y+3/4
60 -z+1/4,-x+3/4,y+1/2
61 -y,-x+1/2,-z+1/2
62 -y,x+3/4,z+3/4
63 y+1/4,-x+1/2,z+3/4
64 y+1/4,x+3/4,-z+1/2
65 -x,-z+1/2,-y+1/2
66 -x,z+3/4,y+3/4
67 x+1/4,-z+1/2,y+3/4
68 x+1/4,z+3/4,-y+1/2
69 -z,-y+1/2,-x+1/2
70 -z,y+3/4,x+3/4
71 z+1/4,-y+1/2,x+3/4
72 z+1/4,y+3/4,-x+1/2
73 -x,-y+1/2,-z+1/2
74 -x,y+3/4,z+3/4
75 x+1/4,-y+1/2,z+3/4
76 x+1/4,y+3/4,-z+1/2
77 -y,-z+1/2,-x+1/2
78 -y,z+3/4,x+3/4
79 y+1/4,-z+1/2,x+3/4
80 y+1/4,z+3/4,-x+1/2
81 -z,-x+1/2,-y+1/2
82 -z,x+3/4,y+3/4
83 z+1/4,-x+1/2,y+3/4
84 z+1/4,x+3/4,-y+1/2
85 y,x+1/2,z+1/2
86 y,-x+3/4,-z+3/4
87 -y+1/4,x+1/2,-z+3/4
88 -y+1/4,-x+3/4,z+1/2
89 x,z+1/2,y+1/2
90 x,-z+3/4,-y+3/4
91 -x+1/4,z+1/2,-y+3/4
92 -x+1/4,-z+3/4,y+1/2
93 z,y+1/2,x+1/2
94 z,-y+3/4,-x+3/4
95 -z+1/4,y+1/2,-x+3/4
96 -z+1/4,-y+3/4,x+1/2
97 x+1/2,y,z+1/2
98 x+1/2,-y+1/4,-z+3/4
99 -x+3/4,y,-z+3/4
100 -x+3/4,-y+1/4,z+1/2
101 y+1/2,z,x+1/2
102 y+1/2,-z+1/4,-x+3/4
103 -y+3/4,z,-x+3/4
104 -y+3/4,-z+1/4,x+1/2
105 z+1/2,x,y+1/2
106 z+1/2,-x+1/4,-y+3/4
107 -z+3/4,x,-y+3/4
108 -z+3/4,-x+1/4,y+1/2
109 -y+1/2,-x,-z+1/2
110 -y+1/2,x+1/4,z+3/4
111 y+3/4,-x,z+3/4
112 y+3/4,x+1/4,-z+1/2
113 -x+1/2,-z,-y+1/2
114 -x+1/2,z+1/4,y+3/4
115 x+3/4,-z,y+3/4
116 x+3/4,z+1/4,-y+1/2
117 -z+1/2,-y,-x+1/2
118 -z+1/2,y+1/4,x+3/4
119 z+3/4,-y,x+3/4
120 z+3/4,y+1/4,-x+1/2
121 -x+1/2,-y,-z+1/2
122 -x+1/2,y+1/4,z+3/4
123 x+3/4,-y,z+3/4
124 x+3/4,y+1/4,-z+1/2
125 -y+1/2,-z,-x+1/2
126 -y+1/2,z+1/4,x+3/4
127 y+3/4,-z,x+3/4
128 y+3/4,z+1/4,-x+1/2
129 -z+1/2,-x,-y+1/2
130 -z+1/2,x+1/4,y+3/4
131 z+3/4,-x,y+3/4
132 z+3/4,x+1/4,-y+1/2
133 y+1/2,x,z+1/2
134 y+1/2,-x+1/4,-z+3/4
135 -y+3/4,x,-z+3/4
136 -y+3/4,-x+1/4,z+1/2
137 x+1/2,z,y+1/2
138 x+1/2,-z+1/4,-y+3/4
139 -x+3/4,z,-y+3/4
140 -x+3/4,-z+1/4,y+1/2
141 z+1/2,y,x+1/2
142 z+1/2,-y+1/4,-x+3/4
143 -z+3/4,y,-x+3/4
144 -z+3/4,-y+1/4,x+1/2
145 x+1/2,y+1/2,z
146 x+1/2,-y+3/4,-z+1/4
147 -x+3/4,y+1/2,-z+1/4
148 -x+3/4,-y+3/4,z
149 y+1/2,z+1/2,x
150 y+1/2,-z+3/4,-x+1/4
151 -y+3/4,z+1/2,-x+1/4
152 -y+3/4,-z+3/4,x
153 z+1/2,x+1/2,y
154 z+1/2,-x+3/4,-y+1/4
155 -z+3/4,x+1/2,-y+1/4
156 -z+3/4,-x+3/4,y
157 -y+1/2,-x+1/2,-z
158 -y+1/2,x+3/4,z+1/4
159 y+3/4,-x+1/2,z+1/4
160 y+3/4,x+3/4,-z
161 -x+1/2,-z+1/2,-y
162 -x+1/2,z+3/4,y+1/4
163 x+3/4,-z+1/2,y+1/4
164 x+3/4,z+3/4,-y
165 -z+1/2,-y+1/2,-x
166 -z+1/2,y+3/4,x+1/4
167 z+3/4,-y+1/2,x+1/4
168 z+3/4,y+3/4,-x
169 -x+1/2,-y+1/2,-z
170 -x+1/2,y+3/4,z+1/4
171 x+3/4,-y+1/2,z+1/4
172 x+3/4,y+3/4,-z
173 -y+1/2,-z+1/2,-x
174 -y+1/2,z+3/4,x+1/4
175 y+3/4,-z+1/2,x+1/4
176 y+3/4,z+3/4,-x
177 -z+1/2,-x+1/2,-y
178 -z+1/2,x+3/4,y+1/4
179 z+3/4,-x+1/2,y+1/4
180 z+3/4,x+3/4,-y
181 y+1/2,x+1/2,z
182 y+1/2,-x+3/4,-z+1/4
183 -y+3/4,x+1/2,-z+1/4
184 -y+3/4,-x+3/4,z
185 x+1/2,z+1/2,y
186 x+1/2,-z+3/4,-y+1/4
187 -x+3/4,z+1/2,-y+1/4
188 -x+3/4,-z+3/4,y
189 z+1/2,y+1/2,x
190 z+1/2,-y+3/4,-x+1/4
191 -z+3/4,y+1/2,-x+1/4
192 -z+3/4,-y+3/4,x
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 Si   8 a 0.12500 0.12500 0.12500 1.00000
Si2 Si  32 e 0.26240 0.26240 0.26240 1.00000
Si3 Si  96 g 0.18240 0.18240 0.37010 1.00000
