# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ArsenoliteDeuteriumInclusionComp0p76GPa120K
_database_code_depnum_ccdc_archive 'CCDC 2530234'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_pd_block_id                     ArsenoliteDeuteriumInclusionComp0p76GPa120K
_pd_block_diffractogram_id       PRL120915-120929_tt35_tof.xye
_pd_phase_name                   
;Arsenolite deuterium inclusion compound
;
_cell_length_a                   11.2789(8)
_cell_length_b                   11.2789(8)
_cell_length_c                   11.2789(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1434.8(3)
_cell_measurement_temperature    120(1)
_diffrn_ambient_temperature      120(1)
_cell_measurement_pressure       7.6E5(2)
_diffrn_ambient_pressure         7.6E5(2)
_exptl_crystal_density_diffrn    3.6821(8)
_space_group_crystal_system      cubic
_space_group_name_H-M_alt        Fd-3m:2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z '
2 '-x, -z, -y '
3 '-x+1/4, -z-1/4, y+1/2 '
4 '-x+1/4, y+1/2, -z-1/4 '
5 '-x+1/2, z-1/4, y+1/4 '
6 '-x+1/2, y+1/4, z-1/4 '
7 '-x-1/4, -y+1/4, z+1/2 '
8 '-x-1/4, z+1/2, -y+1/4 '
9 '-y, -x, -z '
10 '-y, -z, -x '
11 '-y+1/4, -x-1/4, z+1/2 '
12 '-y+1/4, z+1/2, -x-1/4 '
13 '-y+1/2, z+1/4, x-1/4 '
14 '-y+1/2, x-1/4, z+1/4 '
15 '-y-1/4, -z+1/4, x+1/2 '
16 '-y-1/4, x+1/2, -z+1/4 '
17 '-z, -x, -y '
18 '-z, -y, -x '
19 '-z+1/4, -y-1/4, x+1/2 '
20 '-z+1/4, x+1/2, -y-1/4 '
21 '-z+1/2, y-1/4, x+1/4 '
22 '-z+1/2, x+1/4, y-1/4 '
23 '-z-1/4, -x+1/4, y+1/2 '
24 '-z-1/4, y+1/2, -x+1/4 '
25 'z, y, x '
26 'z, x, y '
27 'z+1/4, -y+1/2, x-1/4 '
28 'z+1/4, x-1/4, -y+1/2 '
29 'z+1/2, -x-1/4, -y+1/4 '
30 'z+1/2, -y+1/4, -x-1/4 '
31 'z-1/4, -x+1/2, y+1/4 '
32 'z-1/4, y+1/4, -x+1/2 '
33 'y, z, x '
34 'y, x, z '
35 'y+1/4, -x+1/2, z-1/4 '
36 'y+1/4, z-1/4, -x+1/2 '
37 'y+1/2, -x+1/4, -z-1/4 '
38 'y+1/2, -z-1/4, -x+1/4 '
39 'y-1/4, -z+1/2, x+1/4 '
40 'y-1/4, x+1/4, -z+1/2 '
41 'x, z, y '
42 '-x, -y, -z '
43 'x+1/4, -z+1/2, y-1/4 '
44 'x+1/4, y-1/4, -z+1/2 '
45 'x+1/2, -y-1/4, -z+1/4 '
46 'x+1/2, -z+1/4, -y-1/4 '
47 'x-1/4, -y+1/2, z+1/4 '
48 'x-1/4, z+1/4, -y+1/2 '
49 'x+1/2, y+1/2, z '
50 '-x+1/2, -z+1/2, -y '
51 '-x-1/4, -z+1/4, y+1/2 '
52 '-x-1/4, y, -z-1/4 '
53 '-x, z+1/4, y+1/4 '
54 '-x, y-1/4, z-1/4 '
55 '-x+1/4, -y-1/4, z+1/2 '
56 '-x+1/4, z, -y+1/4 '
57 '-y+1/2, -x+1/2, -z '
58 '-y+1/2, -z+1/2, -x '
59 '-y-1/4, -x+1/4, z+1/2 '
60 '-y-1/4, z, -x-1/4 '
61 '-y, z-1/4, x-1/4 '
62 '-y, x+1/4, z+1/4 '
63 '-y+1/4, -z-1/4, x+1/2 '
64 '-y+1/4, x, -z+1/4 '
65 '-z+1/2, -x+1/2, -y '
66 '-z+1/2, -y+1/2, -x '
67 '-z-1/4, -y+1/4, x+1/2 '
68 '-z-1/4, x, -y-1/4 '
69 '-z, y+1/4, x+1/4 '
70 '-z, x-1/4, y-1/4 '
71 '-z+1/4, -x-1/4, y+1/2 '
72 '-z+1/4, y, -x+1/4 '
73 'z+1/2, y+1/2, x '
74 'z+1/2, x+1/2, y '
75 'z-1/4, -y, x-1/4 '
76 'z-1/4, x+1/4, -y+1/2 '
77 'z, -x+1/4, -y+1/4 '
78 'z, -y-1/4, -x-1/4 '
79 'z+1/4, -x, y+1/4 '
80 'z+1/4, y-1/4, -x+1/2 '
81 'y+1/2, z+1/2, x '
82 'y+1/2, x+1/2, z '
83 'y-1/4, -x, z-1/4 '
84 'y-1/4, z+1/4, -x+1/2 '
85 'y, -x-1/4, -z-1/4 '
86 'y, -z+1/4, -x+1/4 '
87 'y+1/4, -z, x+1/4 '
88 'y+1/4, x-1/4, -z+1/2 '
89 'x+1/2, z+1/2, y '
90 '-x+1/2, -y+1/2, -z '
91 'x-1/4, -z, y-1/4 '
92 'x-1/4, y+1/4, -z+1/2 '
93 'x, -y+1/4, -z+1/4 '
94 'x, -z-1/4, -y-1/4 '
95 'x+1/4, -y, z+1/4 '
96 'x+1/4, z-1/4, -y+1/2 '
97 'x+1/2, y, z+1/2 '
98 '-x+1/2, -z, -y+1/2 '
99 '-x-1/4, -z-1/4, y '
100 '-x-1/4, y+1/2, -z+1/4 '
101 '-x, z-1/4, y-1/4 '
102 '-x, y+1/4, z+1/4 '
103 '-x+1/4, -y+1/4, z '
104 '-x+1/4, z+1/2, -y-1/4 '
105 '-y+1/2, -x, -z+1/2 '
106 '-y+1/2, -z, -x+1/2 '
107 '-y-1/4, -x-1/4, z '
108 '-y-1/4, z+1/2, -x+1/4 '
109 '-y, z+1/4, x+1/4 '
110 '-y, x-1/4, z-1/4 '
111 '-y+1/4, -z+1/4, x '
112 '-y+1/4, x+1/2, -z-1/4 '
113 '-z+1/2, -x, -y+1/2 '
114 '-z+1/2, -y, -x+1/2 '
115 '-z-1/4, -y-1/4, x '
116 '-z-1/4, x+1/2, -y+1/4 '
117 '-z, y-1/4, x-1/4 '
118 '-z, x+1/4, y+1/4 '
119 '-z+1/4, -x+1/4, y '
120 '-z+1/4, y+1/2, -x-1/4 '
121 'z+1/2, y, x+1/2 '
122 'z+1/2, x, y+1/2 '
123 'z-1/4, -y+1/2, x+1/4 '
124 'z-1/4, x-1/4, -y '
125 'z, -x-1/4, -y-1/4 '
126 'z, -y+1/4, -x+1/4 '
127 'z+1/4, -x+1/2, y-1/4 '
128 'z+1/4, y+1/4, -x '
129 'y+1/2, z, x+1/2 '
130 'y+1/2, x, z+1/2 '
131 'y-1/4, -x+1/2, z+1/4 '
132 'y-1/4, z-1/4, -x '
133 'y, -x+1/4, -z+1/4 '
134 'y, -z-1/4, -x-1/4 '
135 'y+1/4, -z+1/2, x-1/4 '
136 'y+1/4, x+1/4, -z '
137 'x+1/2, z, y+1/2 '
138 '-x+1/2, -y, -z+1/2 '
139 'x-1/4, -z+1/2, y+1/4 '
140 'x-1/4, y-1/4, -z '
141 'x, -y-1/4, -z-1/4 '
142 'x, -z+1/4, -y+1/4 '
143 'x+1/4, -y+1/2, z-1/4 '
144 'x+1/4, z+1/4, -y '
145 'x, y+1/2, z+1/2 '
146 '-x, -z+1/2, -y+1/2 '
147 '-x+1/4, -z+1/4, y '
148 '-x+1/4, y, -z+1/4 '
149 '-x+1/2, z+1/4, y-1/4 '
150 '-x+1/2, y-1/4, z+1/4 '
151 '-x-1/4, -y-1/4, z '
152 '-x-1/4, z, -y-1/4 '
153 '-y, -x+1/2, -z+1/2 '
154 '-y, -z+1/2, -x+1/2 '
155 '-y+1/4, -x+1/4, z '
156 '-y+1/4, z, -x+1/4 '
157 '-y+1/2, z-1/4, x+1/4 '
158 '-y+1/2, x+1/4, z-1/4 '
159 '-y-1/4, -z-1/4, x '
160 '-y-1/4, x, -z-1/4 '
161 '-z, -x+1/2, -y+1/2 '
162 '-z, -y+1/2, -x+1/2 '
163 '-z+1/4, -y+1/4, x '
164 '-z+1/4, x, -y+1/4 '
165 '-z+1/2, y+1/4, x-1/4 '
166 '-z+1/2, x-1/4, y+1/4 '
167 '-z-1/4, -x-1/4, y '
168 '-z-1/4, y, -x-1/4 '
169 'z, y+1/2, x+1/2 '
170 'z, x+1/2, y+1/2 '
171 'z+1/4, -y, x+1/4 '
172 'z+1/4, x+1/4, -y '
173 'z+1/2, -x+1/4, -y-1/4 '
174 'z+1/2, -y-1/4, -x+1/4 '
175 'z-1/4, -x, y-1/4 '
176 'z-1/4, y-1/4, -x '
177 'y, z+1/2, x+1/2 '
178 'y, x+1/2, z+1/2 '
179 'y+1/4, -x, z+1/4 '
180 'y+1/4, z+1/4, -x '
181 'y+1/2, -x-1/4, -z+1/4 '
182 'y+1/2, -z+1/4, -x-1/4 '
183 'y-1/4, -z, x-1/4 '
184 'y-1/4, x-1/4, -z '
185 'x, z+1/2, y+1/2 '
186 '-x, -y+1/2, -z+1/2 '
187 'x+1/4, -z, y+1/4 '
188 'x+1/4, y+1/4, -z '
189 'x+1/2, -y+1/4, -z-1/4 '
190 'x+1/2, -z-1/4, -y+1/4 '
191 'x-1/4, -y, z-1/4 '
192 'x-1/4, z-1/4, -y '
_refine_special_details          
;D2 molecule was refined as a freely rotating entity located at 0,0,0
In the CIF file it is represented as a D atom. The scattering factor of
a freely rotating molecule is F(Q) = 2b × sin(Qr0)/(Qr0) where b
is deuterium scattering length, Q scattering vector (2 π / d), and r0 is D2
bond length (0.7415 Å). The scattering factor was introduced into TOPAS V7
via scale_occ keyword.,D2 molecule was refined as a freely rotating entity located at 0,0,0 In the CIF file it is represented as a D atom. The scattering factor of a freely rotating molecule is F(Q) = 2b × sin(Qr0)/(Qr0) where b is deuterium scattering length, Q scattering vector (2 π / d), and r0 is D2 bond length (0.7415 Å). The scattering factor was introduced into TOPAS V7 via scale_occ keyword.
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
As1 As+3 32 0.2772(5) 0.2772(5) 0.2772(5) 1 0.5
O1 O-2 48 0.375 0.375 0.2001(6) 1 0.5
D1 D 16 0 0 0 1 0.5
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
As1 O1 1.786(5) 1_555 25_555
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
O1 As1 O1 102.7(4) 1_555 1_555 25_555
As1 O1 As1 121.7(6) 99_665 1_555 1_555
#######	End powder crystal structure	#######
_chemical_name_systematic        'arsenolite deuterium inclusion compound'
_exptl_crystal_description       powder
_chemical_formula_moiety         'As4O6, 2D2'
_chemical_formula_sum            As4O6D4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ArsenoliteDeuteriumInclusionComp1p96GPa293K
_database_code_depnum_ccdc_archive 'CCDC 2530235'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_pd_block_id                     ArsenoliteDeuteriumInclusionComp1p96GPa293K
_pd_block_diffractogram_id       PRL120865-120881_tt35_tof.xye
_pd_phase_name                   
;Arsenolite deuterium inclusion compound
;
_cell_length_a                   11.0824(6)
_cell_length_b                   11.0824(6)
_cell_length_c                   11.0824(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1361.1(2)
_cell_measurement_temperature    295(1)
_diffrn_ambient_temperature      295(1)
_cell_measurement_pressure       1.96E6(2)
_diffrn_ambient_pressure         1.96E6(2)
_exptl_crystal_density_diffrn    3.9012(6)
_space_group_crystal_system      cubic
_space_group_name_H-M_alt        Fd-3m:2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z '
2 '-x, -z, -y '
3 '-x+1/4, -z-1/4, y+1/2 '
4 '-x+1/4, y+1/2, -z-1/4 '
5 '-x+1/2, z-1/4, y+1/4 '
6 '-x+1/2, y+1/4, z-1/4 '
7 '-x-1/4, -y+1/4, z+1/2 '
8 '-x-1/4, z+1/2, -y+1/4 '
9 '-y, -x, -z '
10 '-y, -z, -x '
11 '-y+1/4, -x-1/4, z+1/2 '
12 '-y+1/4, z+1/2, -x-1/4 '
13 '-y+1/2, z+1/4, x-1/4 '
14 '-y+1/2, x-1/4, z+1/4 '
15 '-y-1/4, -z+1/4, x+1/2 '
16 '-y-1/4, x+1/2, -z+1/4 '
17 '-z, -x, -y '
18 '-z, -y, -x '
19 '-z+1/4, -y-1/4, x+1/2 '
20 '-z+1/4, x+1/2, -y-1/4 '
21 '-z+1/2, y-1/4, x+1/4 '
22 '-z+1/2, x+1/4, y-1/4 '
23 '-z-1/4, -x+1/4, y+1/2 '
24 '-z-1/4, y+1/2, -x+1/4 '
25 'z, y, x '
26 'z, x, y '
27 'z+1/4, -y+1/2, x-1/4 '
28 'z+1/4, x-1/4, -y+1/2 '
29 'z+1/2, -x-1/4, -y+1/4 '
30 'z+1/2, -y+1/4, -x-1/4 '
31 'z-1/4, -x+1/2, y+1/4 '
32 'z-1/4, y+1/4, -x+1/2 '
33 'y, z, x '
34 'y, x, z '
35 'y+1/4, -x+1/2, z-1/4 '
36 'y+1/4, z-1/4, -x+1/2 '
37 'y+1/2, -x+1/4, -z-1/4 '
38 'y+1/2, -z-1/4, -x+1/4 '
39 'y-1/4, -z+1/2, x+1/4 '
40 'y-1/4, x+1/4, -z+1/2 '
41 'x, z, y '
42 '-x, -y, -z '
43 'x+1/4, -z+1/2, y-1/4 '
44 'x+1/4, y-1/4, -z+1/2 '
45 'x+1/2, -y-1/4, -z+1/4 '
46 'x+1/2, -z+1/4, -y-1/4 '
47 'x-1/4, -y+1/2, z+1/4 '
48 'x-1/4, z+1/4, -y+1/2 '
49 'x+1/2, y+1/2, z '
50 '-x+1/2, -z+1/2, -y '
51 '-x-1/4, -z+1/4, y+1/2 '
52 '-x-1/4, y, -z-1/4 '
53 '-x, z+1/4, y+1/4 '
54 '-x, y-1/4, z-1/4 '
55 '-x+1/4, -y-1/4, z+1/2 '
56 '-x+1/4, z, -y+1/4 '
57 '-y+1/2, -x+1/2, -z '
58 '-y+1/2, -z+1/2, -x '
59 '-y-1/4, -x+1/4, z+1/2 '
60 '-y-1/4, z, -x-1/4 '
61 '-y, z-1/4, x-1/4 '
62 '-y, x+1/4, z+1/4 '
63 '-y+1/4, -z-1/4, x+1/2 '
64 '-y+1/4, x, -z+1/4 '
65 '-z+1/2, -x+1/2, -y '
66 '-z+1/2, -y+1/2, -x '
67 '-z-1/4, -y+1/4, x+1/2 '
68 '-z-1/4, x, -y-1/4 '
69 '-z, y+1/4, x+1/4 '
70 '-z, x-1/4, y-1/4 '
71 '-z+1/4, -x-1/4, y+1/2 '
72 '-z+1/4, y, -x+1/4 '
73 'z+1/2, y+1/2, x '
74 'z+1/2, x+1/2, y '
75 'z-1/4, -y, x-1/4 '
76 'z-1/4, x+1/4, -y+1/2 '
77 'z, -x+1/4, -y+1/4 '
78 'z, -y-1/4, -x-1/4 '
79 'z+1/4, -x, y+1/4 '
80 'z+1/4, y-1/4, -x+1/2 '
81 'y+1/2, z+1/2, x '
82 'y+1/2, x+1/2, z '
83 'y-1/4, -x, z-1/4 '
84 'y-1/4, z+1/4, -x+1/2 '
85 'y, -x-1/4, -z-1/4 '
86 'y, -z+1/4, -x+1/4 '
87 'y+1/4, -z, x+1/4 '
88 'y+1/4, x-1/4, -z+1/2 '
89 'x+1/2, z+1/2, y '
90 '-x+1/2, -y+1/2, -z '
91 'x-1/4, -z, y-1/4 '
92 'x-1/4, y+1/4, -z+1/2 '
93 'x, -y+1/4, -z+1/4 '
94 'x, -z-1/4, -y-1/4 '
95 'x+1/4, -y, z+1/4 '
96 'x+1/4, z-1/4, -y+1/2 '
97 'x+1/2, y, z+1/2 '
98 '-x+1/2, -z, -y+1/2 '
99 '-x-1/4, -z-1/4, y '
100 '-x-1/4, y+1/2, -z+1/4 '
101 '-x, z-1/4, y-1/4 '
102 '-x, y+1/4, z+1/4 '
103 '-x+1/4, -y+1/4, z '
104 '-x+1/4, z+1/2, -y-1/4 '
105 '-y+1/2, -x, -z+1/2 '
106 '-y+1/2, -z, -x+1/2 '
107 '-y-1/4, -x-1/4, z '
108 '-y-1/4, z+1/2, -x+1/4 '
109 '-y, z+1/4, x+1/4 '
110 '-y, x-1/4, z-1/4 '
111 '-y+1/4, -z+1/4, x '
112 '-y+1/4, x+1/2, -z-1/4 '
113 '-z+1/2, -x, -y+1/2 '
114 '-z+1/2, -y, -x+1/2 '
115 '-z-1/4, -y-1/4, x '
116 '-z-1/4, x+1/2, -y+1/4 '
117 '-z, y-1/4, x-1/4 '
118 '-z, x+1/4, y+1/4 '
119 '-z+1/4, -x+1/4, y '
120 '-z+1/4, y+1/2, -x-1/4 '
121 'z+1/2, y, x+1/2 '
122 'z+1/2, x, y+1/2 '
123 'z-1/4, -y+1/2, x+1/4 '
124 'z-1/4, x-1/4, -y '
125 'z, -x-1/4, -y-1/4 '
126 'z, -y+1/4, -x+1/4 '
127 'z+1/4, -x+1/2, y-1/4 '
128 'z+1/4, y+1/4, -x '
129 'y+1/2, z, x+1/2 '
130 'y+1/2, x, z+1/2 '
131 'y-1/4, -x+1/2, z+1/4 '
132 'y-1/4, z-1/4, -x '
133 'y, -x+1/4, -z+1/4 '
134 'y, -z-1/4, -x-1/4 '
135 'y+1/4, -z+1/2, x-1/4 '
136 'y+1/4, x+1/4, -z '
137 'x+1/2, z, y+1/2 '
138 '-x+1/2, -y, -z+1/2 '
139 'x-1/4, -z+1/2, y+1/4 '
140 'x-1/4, y-1/4, -z '
141 'x, -y-1/4, -z-1/4 '
142 'x, -z+1/4, -y+1/4 '
143 'x+1/4, -y+1/2, z-1/4 '
144 'x+1/4, z+1/4, -y '
145 'x, y+1/2, z+1/2 '
146 '-x, -z+1/2, -y+1/2 '
147 '-x+1/4, -z+1/4, y '
148 '-x+1/4, y, -z+1/4 '
149 '-x+1/2, z+1/4, y-1/4 '
150 '-x+1/2, y-1/4, z+1/4 '
151 '-x-1/4, -y-1/4, z '
152 '-x-1/4, z, -y-1/4 '
153 '-y, -x+1/2, -z+1/2 '
154 '-y, -z+1/2, -x+1/2 '
155 '-y+1/4, -x+1/4, z '
156 '-y+1/4, z, -x+1/4 '
157 '-y+1/2, z-1/4, x+1/4 '
158 '-y+1/2, x+1/4, z-1/4 '
159 '-y-1/4, -z-1/4, x '
160 '-y-1/4, x, -z-1/4 '
161 '-z, -x+1/2, -y+1/2 '
162 '-z, -y+1/2, -x+1/2 '
163 '-z+1/4, -y+1/4, x '
164 '-z+1/4, x, -y+1/4 '
165 '-z+1/2, y+1/4, x-1/4 '
166 '-z+1/2, x-1/4, y+1/4 '
167 '-z-1/4, -x-1/4, y '
168 '-z-1/4, y, -x-1/4 '
169 'z, y+1/2, x+1/2 '
170 'z, x+1/2, y+1/2 '
171 'z+1/4, -y, x+1/4 '
172 'z+1/4, x+1/4, -y '
173 'z+1/2, -x+1/4, -y-1/4 '
174 'z+1/2, -y-1/4, -x+1/4 '
175 'z-1/4, -x, y-1/4 '
176 'z-1/4, y-1/4, -x '
177 'y, z+1/2, x+1/2 '
178 'y, x+1/2, z+1/2 '
179 'y+1/4, -x, z+1/4 '
180 'y+1/4, z+1/4, -x '
181 'y+1/2, -x-1/4, -z+1/4 '
182 'y+1/2, -z+1/4, -x-1/4 '
183 'y-1/4, -z, x-1/4 '
184 'y-1/4, x-1/4, -z '
185 'x, z+1/2, y+1/2 '
186 '-x, -y+1/2, -z+1/2 '
187 'x+1/4, -z, y+1/4 '
188 'x+1/4, y+1/4, -z '
189 'x+1/2, -y+1/4, -z-1/4 '
190 'x+1/2, -z-1/4, -y+1/4 '
191 'x-1/4, -y, z-1/4 '
192 'x-1/4, z-1/4, -y '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
As1 As+3 32 0.2686(4) 0.2686(4) 0.2686(4) 1 0.76(12)
O1 O-2 48 0.375 0.375 0.2080(6) 1 0.76(12)
D1 D 32 0.0207(7) 0.0207(7) 0.0207(7) 1 6.6(3)
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
As1 O1 1.798(5) 1_555 1_555
D1 D1 0.80(3) 1_555 2_555
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
O1 As1 O1 93.5(4) 33_555 1_555 1_555
As1 O1 As1 136.1(6) 99_665 1_555 1_555
#######	End powder crystal structure	#######
_chemical_name_systematic        'arsenolite deuterium inclusion compound'
_exptl_crystal_description       powder
_chemical_formula_moiety         'As4O6, 2D2'
_chemical_formula_sum            As4O6D4
