Skip to content

Commit 35c7b16

Browse files
briantobybriantoby
committed
add .cif files as alternate to .EXP
1 parent d8b089a commit 35c7b16

File tree

2 files changed

+325
-0
lines changed

2 files changed

+325
-0
lines changed

‎TOF-CW Joint Refinement/data/CaF2.cif‎

Lines changed: 236 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,236 @@
1+
2+
######################################################################
3+
data_CaF2
4+
_gsas_GSASII_version 5804
5+
6+
# phase info for CaF2 follows
7+
_pd_phase_name CaF2
8+
_cell_length_a 5.464617
9+
_cell_length_b 5.464617
10+
_cell_length_c 5.464617
11+
_cell_angle_alpha 90
12+
_cell_angle_beta 90
13+
_cell_angle_gamma 90
14+
_cell_volume 163.185
15+
_exptl_crystal_density_diffrn 3.1780
16+
_symmetry_cell_setting cubic
17+
_space_group_name_H-M_alt "F m -3 m"
18+
_space_group_name_Hall "-F 4 2 3"
19+
loop_
20+
_space_group_symop_id
21+
_space_group_symop_operation_xyz
22+
1 x,y,z
23+
2 z,x,y
24+
3 y,z,x
25+
4 x,y,-z
26+
5 -z,x,y
27+
6 y,-z,x
28+
7 -z,x,-y
29+
8 -y,-z,x
30+
9 y,-z,-x
31+
10 -x,y,-z
32+
11 -z,-x,y
33+
12 x,-y,-z
34+
13 y,x,z
35+
14 z,y,x
36+
15 x,z,y
37+
16 y,x,-z
38+
17 -z,y,x
39+
18 x,-z,y
40+
19 -z,y,-x
41+
20 -x,-z,y
42+
21 x,-z,-y
43+
22 -y,x,-z
44+
23 -z,-y,x
45+
24 y,-x,-z
46+
25 -x,-y,-z
47+
26 -z,-x,-y
48+
27 -y,-z,-x
49+
28 -x,-y,z
50+
29 z,-x,-y
51+
30 -y,z,-x
52+
31 z,-x,y
53+
32 y,z,-x
54+
33 -y,z,x
55+
34 x,-y,z
56+
35 z,x,-y
57+
36 -x,y,z
58+
37 -y,-x,-z
59+
38 -z,-y,-x
60+
39 -x,-z,-y
61+
40 -y,-x,z
62+
41 z,-y,-x
63+
42 -x,z,-y
64+
43 z,-y,x
65+
44 x,z,-y
66+
45 -x,z,y
67+
46 y,-x,z
68+
47 z,y,-x
69+
48 -y,x,z
70+
49 x,1/2+y,1/2+z
71+
50 z,1/2+x,1/2+y
72+
51 y,1/2+z,1/2+x
73+
52 x,1/2+y,1/2-z
74+
53 -z,1/2+x,1/2+y
75+
54 y,1/2-z,1/2+x
76+
55 -z,1/2+x,1/2-y
77+
56 -y,1/2-z,1/2+x
78+
57 y,1/2-z,1/2-x
79+
58 -x,1/2+y,1/2-z
80+
59 -z,1/2-x,1/2+y
81+
60 x,1/2-y,1/2-z
82+
61 y,1/2+x,1/2+z
83+
62 z,1/2+y,1/2+x
84+
63 x,1/2+z,1/2+y
85+
64 y,1/2+x,1/2-z
86+
65 -z,1/2+y,1/2+x
87+
66 x,1/2-z,1/2+y
88+
67 -z,1/2+y,1/2-x
89+
68 -x,1/2-z,1/2+y
90+
69 x,1/2-z,1/2-y
91+
70 -y,1/2+x,1/2-z
92+
71 -z,1/2-y,1/2+x
93+
72 y,1/2-x,1/2-z
94+
73 -x,1/2-y,1/2-z
95+
74 -z,1/2-x,1/2-y
96+
75 -y,1/2-z,1/2-x
97+
76 -x,1/2-y,1/2+z
98+
77 z,1/2-x,1/2-y
99+
78 -y,1/2+z,1/2-x
100+
79 z,1/2-x,1/2+y
101+
80 y,1/2+z,1/2-x
102+
81 -y,1/2+z,1/2+x
103+
82 x,1/2-y,1/2+z
104+
83 z,1/2+x,1/2-y
105+
84 -x,1/2+y,1/2+z
106+
85 -y,1/2-x,1/2-z
107+
86 -z,1/2-y,1/2-x
108+
87 -x,1/2-z,1/2-y
109+
88 -y,1/2-x,1/2+z
110+
89 z,1/2-y,1/2-x
111+
90 -x,1/2+z,1/2-y
112+
91 z,1/2-y,1/2+x
113+
92 x,1/2+z,1/2-y
114+
93 -x,1/2+z,1/2+y
115+
94 y,1/2-x,1/2+z
116+
95 z,1/2+y,1/2-x
117+
96 -y,1/2+x,1/2+z
118+
97 1/2+x,y,1/2+z
119+
98 1/2+z,x,1/2+y
120+
99 1/2+y,z,1/2+x
121+
100 1/2+x,y,1/2-z
122+
101 1/2-z,x,1/2+y
123+
102 1/2+y,-z,1/2+x
124+
103 1/2-z,x,1/2-y
125+
104 1/2-y,-z,1/2+x
126+
105 1/2+y,-z,1/2-x
127+
106 1/2-x,y,1/2-z
128+
107 1/2-z,-x,1/2+y
129+
108 1/2+x,-y,1/2-z
130+
109 1/2+y,x,1/2+z
131+
110 1/2+z,y,1/2+x
132+
111 1/2+x,z,1/2+y
133+
112 1/2+y,x,1/2-z
134+
113 1/2-z,y,1/2+x
135+
114 1/2+x,-z,1/2+y
136+
115 1/2-z,y,1/2-x
137+
116 1/2-x,-z,1/2+y
138+
117 1/2+x,-z,1/2-y
139+
118 1/2-y,x,1/2-z
140+
119 1/2-z,-y,1/2+x
141+
120 1/2+y,-x,1/2-z
142+
121 1/2-x,-y,1/2-z
143+
122 1/2-z,-x,1/2-y
144+
123 1/2-y,-z,1/2-x
145+
124 1/2-x,-y,1/2+z
146+
125 1/2+z,-x,1/2-y
147+
126 1/2-y,z,1/2-x
148+
127 1/2+z,-x,1/2+y
149+
128 1/2+y,z,1/2-x
150+
129 1/2-y,z,1/2+x
151+
130 1/2+x,-y,1/2+z
152+
131 1/2+z,x,1/2-y
153+
132 1/2-x,y,1/2+z
154+
133 1/2-y,-x,1/2-z
155+
134 1/2-z,-y,1/2-x
156+
135 1/2-x,-z,1/2-y
157+
136 1/2-y,-x,1/2+z
158+
137 1/2+z,-y,1/2-x
159+
138 1/2-x,z,1/2-y
160+
139 1/2+z,-y,1/2+x
161+
140 1/2+x,z,1/2-y
162+
141 1/2-x,z,1/2+y
163+
142 1/2+y,-x,1/2+z
164+
143 1/2+z,y,1/2-x
165+
144 1/2-y,x,1/2+z
166+
145 1/2+x,1/2+y,z
167+
146 1/2+z,1/2+x,y
168+
147 1/2+y,1/2+z,x
169+
148 1/2+x,1/2+y,-z
170+
149 1/2-z,1/2+x,y
171+
150 1/2+y,1/2-z,x
172+
151 1/2-z,1/2+x,-y
173+
152 1/2-y,1/2-z,x
174+
153 1/2+y,1/2-z,-x
175+
154 1/2-x,1/2+y,-z
176+
155 1/2-z,1/2-x,y
177+
156 1/2+x,1/2-y,-z
178+
157 1/2+y,1/2+x,z
179+
158 1/2+z,1/2+y,x
180+
159 1/2+x,1/2+z,y
181+
160 1/2+y,1/2+x,-z
182+
161 1/2-z,1/2+y,x
183+
162 1/2+x,1/2-z,y
184+
163 1/2-z,1/2+y,-x
185+
164 1/2-x,1/2-z,y
186+
165 1/2+x,1/2-z,-y
187+
166 1/2-y,1/2+x,-z
188+
167 1/2-z,1/2-y,x
189+
168 1/2+y,1/2-x,-z
190+
169 1/2-x,1/2-y,-z
191+
170 1/2-z,1/2-x,-y
192+
171 1/2-y,1/2-z,-x
193+
172 1/2-x,1/2-y,z
194+
173 1/2+z,1/2-x,-y
195+
174 1/2-y,1/2+z,-x
196+
175 1/2+z,1/2-x,y
197+
176 1/2+y,1/2+z,-x
198+
177 1/2-y,1/2+z,x
199+
178 1/2+x,1/2-y,z
200+
179 1/2+z,1/2+x,-y
201+
180 1/2-x,1/2+y,z
202+
181 1/2-y,1/2-x,-z
203+
182 1/2-z,1/2-y,-x
204+
183 1/2-x,1/2-z,-y
205+
184 1/2-y,1/2-x,z
206+
185 1/2+z,1/2-y,-x
207+
186 1/2-x,1/2+z,-y
208+
187 1/2+z,1/2-y,x
209+
188 1/2+x,1/2+z,-y
210+
189 1/2-x,1/2+z,y
211+
190 1/2+y,1/2-x,z
212+
191 1/2+z,1/2+y,-x
213+
192 1/2-y,1/2+x,z
214+
215+
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
216+
loop_
217+
_atom_site_label
218+
_atom_site_type_symbol
219+
_atom_site_fract_x
220+
_atom_site_fract_y
221+
_atom_site_fract_z
222+
_atom_site_occupancy
223+
_atom_site_adp_type
224+
_atom_site_U_iso_or_equiv
225+
_atom_site_site_symmetry_multiplicity
226+
CA1 Ca 0.00000 0.00000 0.00000 1.0000 Uiso 0.0036 4
227+
F2 F 0.25000 0.25000 0.25000 1.0000 Uiso 0.0085 8
228+
229+
loop_ _atom_type_symbol _atom_type_number_in_cell
230+
Ca 4
231+
F 8
232+
233+
# Note that Z affects _cell_formula_sum and _weight
234+
_cell_formula_units_Z 4
235+
_chemical_formula_sum "Ca F2"
236+
_chemical_formula_weight 78.08

‎TOF-CW Joint Refinement/data/NAC.cif‎

Lines changed: 89 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,89 @@
1+
2+
######################################################################
3+
data_NAC
4+
_gsas_GSASII_version 5804
5+
6+
# phase info for NAC follows
7+
_pd_phase_name NAC
8+
_cell_length_a 10.251218
9+
_cell_length_b 10.251218
10+
_cell_length_c 10.251218
11+
_cell_angle_alpha 90
12+
_cell_angle_beta 90
13+
_cell_angle_gamma 90
14+
_cell_volume 1077.275
15+
_exptl_crystal_density_diffrn 2.9975
16+
_symmetry_cell_setting cubic
17+
_space_group_name_H-M_alt "I 21 3"
18+
_space_group_name_Hall "I 2b 2c 3"
19+
loop_
20+
_space_group_symop_id
21+
_space_group_symop_operation_xyz
22+
1 x,y,z
23+
2 z,x,y
24+
3 y,z,x
25+
4 1/2+x,1/2-y,-z
26+
5 -z,1/2+x,1/2-y
27+
6 1/2-y,-z,1/2+x
28+
7 1/2-z,-x,1/2+y
29+
8 1/2+y,1/2-z,-x
30+
9 -y,1/2+z,1/2-x
31+
10 1/2-x,-y,1/2+z
32+
11 1/2+z,1/2-x,-y
33+
12 -x,1/2+y,1/2-z
34+
13 1/2+x,1/2+y,1/2+z
35+
14 1/2+z,1/2+x,1/2+y
36+
15 1/2+y,1/2+z,1/2+x
37+
16 x,-y,1/2-z
38+
17 1/2-z,x,-y
39+
18 -y,1/2-z,x
40+
19 -z,1/2-x,y
41+
20 y,-z,1/2-x
42+
21 1/2-y,z,-x
43+
22 -x,1/2-y,z
44+
23 z,-x,1/2-y
45+
24 1/2-x,y,-z
46+
47+
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
48+
loop_
49+
_atom_site_label
50+
_atom_site_type_symbol
51+
_atom_site_fract_x
52+
_atom_site_fract_y
53+
_atom_site_fract_z
54+
_atom_site_occupancy
55+
_atom_site_adp_type
56+
_atom_site_U_iso_or_equiv
57+
_atom_site_site_symmetry_multiplicity
58+
Ca1 Ca2+ 0.46652 0.00000 0.25000 1.0000 Uani 0.0086 12
59+
Al1 Al3+ 0.24866 0.24866 0.24866 1.0000 Uani 0.0078 8
60+
Na1 Na1+ 0.08462 0.08462 0.08462 1.0000 Uani 0.0255 8
61+
F1 F1- 0.13825 0.30584 0.12061 1.0000 Uani 0.0113 24
62+
F2 F1- 0.36399 0.36257 0.18698 1.0000 Uani 0.0133 24
63+
F3 F1- 0.46141 0.46141 0.46141 1.0000 Uani 0.0095 8
64+
65+
loop_
66+
_atom_site_aniso_label
67+
_atom_site_aniso_U_11
68+
_atom_site_aniso_U_22
69+
_atom_site_aniso_U_33
70+
_atom_site_aniso_U_12
71+
_atom_site_aniso_U_13
72+
_atom_site_aniso_U_23
73+
Ca1 0.0083 0.0096 0.0080 0.0000 0.0000 -0.0000
74+
Al1 0.0078 0.0078 0.0078 -0.0007 -0.0007 -0.0007
75+
Na1 0.0255 0.0255 0.0255 -0.0074 -0.0074 -0.0074
76+
F1 0.0102 0.0110 0.0128 0.0006 -0.0018 0.0020
77+
F2 0.0115 0.0158 0.0124 -0.0071 0.0007 0.0024
78+
F3 0.0095 0.0095 0.0095 0.0007 0.0007 0.0007
79+
80+
loop_ _atom_type_symbol _atom_type_number_in_cell
81+
Al+3 8
82+
Ca+2 12
83+
F-1 56
84+
Na+1 8
85+
86+
# Note that Z affects _cell_formula_sum and _weight
87+
_cell_formula_units_Z 6
88+
_chemical_formula_sum "Al1.333 Ca2 F9.333 Na1.333"
89+
_chemical_formula_weight 324.1

0 commit comments

Comments
 (0)