####################################################################### 
# 
# 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_topas_cif_out
_audit_block_doi                 10.5517/ccdc.csd.cc28xj1s
_database_code_depnum_ccdc_archive 'CCDC 2112775'
loop_
_audit_author_name
_audit_author_address
'Jian Li'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   43.3398(4)
_cell_length_b                   43.3398(4)
_cell_length_c                   24.9690(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     46900.4(12)
_symmetry_space_group_name_H-M   I41/amd
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'-y+1/2, -x, z-1/4 '
'-y+1/2, x+1/2, -z+1/2 '
'y, -x, -z '
'y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x, -y+1/2, -z+1/4 '
'x+1/2, -y+1/2, z+1/2 '
'x+1/2, y, -z-1/4 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y, z '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'-y, -x+1/2, z+1/4 '
'-y, x, -z '
'y+1/2, -x+1/2, -z+1/2 '
'y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x+1/2, -y, -z-1/4 '
'x, -y, z '
'x, y+1/2, -z+1/4 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si01 Si 32 0.2489(7) 0.8600(7) 0.7462(2) 1 0.46(6)
Si03 Si 32 0.1904(9) 0.7717(8) 0.8036(1) 1 0.46(6)
Si04 Si 32 0.0943(7) 0.7720(7) 0.9139(4) 1 0.46(6)
Si05 Si 32 0.0604(9) 0.2517(8) 0.7488(3) 1 0.46(6)
Si06 Si 32 0.1204(9) 0.7722(8) 0.7978(4) 1 0.46(6)
Si08 Si 32 0.0358(7) 0.3087(1) 0.6925(3) 1 0.46(6)
Si09 Si 32 0.3439(7) 0.8043(8) 0.6805(1) 1 0.46(6)
Si11 Si 32 0.1908(8) 0.8439(9) 0.8071(2) 1 0.46(6)
Si12 Si 32 0.1216(7) 0.8444(1) 0.8006(2) 1 0.46(6)
Si13 Si 32 0.0623(7) 0.8626(8) 0.7465(1) 1 0.46(6)
Si14 Si 32 0.2701(6) 0.8028(8) 0.6768(2) 1 0.46(6)
Si15 Si 32 0.0364(6) 0.8052(1) 0.6822(1) 1 0.46(6)
Si16 Si 32 0.0937(7) 0.8437(9) 0.9147(2) 1 0.46(6)
Si17 Si 32 0.0355(8) 0.9061(8) 0.6651(4) 1 0.46(6)
Si18 Si 32 0.0358(8) 0.3789(1) 0.7001(3) 1 0.46(6)
Si19 Si 32 0.0344(8) 0.7707(7) 0.8574(2) 1 0.46(6)
Si20 Si 32 0.0360(7) 0.4652(1) 0.6458(2) 1 0.46(6)
Si21 Si 32 0.0343(7) 0.8436(8) 0.8545(1) 1 0.46(6)
Si02 Si 16 0.2490(8) 0.2490(8) 0.5 1 0.46(6)
Si07 Si 16 0.3621(7) 0.3621(7) 0.5 1 0.46(6)
Si10 Si 16 0.0634(8) 0.0634(8) 0.5 1 0.46(6)
O2 O 32 0.2134(4) 0.7539(3) 0.7651(2) 1 0.55(7)
O3 O 32 0.2151(5) 0.8621(3) 0.7721(2) 1 0.55(7)
O4 O 32 0.0569(5) 0.2860(7) 0.7261(2) 1 0.55(7)
O5 O 32 0.1961(8) 0.7617(5) 0.8641(2) 1 0.55(7)
O6 O 32 0.1976(6) 0.8078(4) 0.7975(8) 1 0.55(7)
O7 O 32 0.0592(3) 0.7630(2) 0.9031(2) 1 0.55(7)
O8 O 32 0.2505(3) 0.8301(3) 0.7061(2) 1 0.55(7)
O9 O 32 0.1557(9) 0.7635(1) 0.7855(7) 1 0.55(7)
O20 O 32 0.1139(5) 0.7646(7) 0.8601(3) 1 0.55(7)
O21 O 32 0.1568(6) 0.8526(1) 0.7881(5) 1 0.55(7)
O22 O 32 0.0450(5) 0.3061(2) 0.6301(3) 1 0.55(7)
O23 O 32 0.2582(4) 0.7700(4) 0.6991(2) 1 0.55(7)
O24 O 32 0.0956(3) 0.8077(7) 0.9301(2) 1 0.55(7)
O25 O 32 0.2539(4) 0.8914(3) 0.7131(2) 1 0.55(7)
O010 O 32 0.1156(6) 0.8085(6) 0.7861(2) 1 0.55(7)
O011 O 32 0.1954(4) 0.8530(7) 0.8691(2) 1 0.55(7)
O013 O 32 0.0967(5) 0.7542(5) 0.7591(3) 1 0.55(7)
O014 O 32 0.3617(4) 0.8326(2) 0.7101(2) 1 0.55(7)
O015 O 32 0.1152(3) 0.8511(2) 0.8631(2) 1 0.55(7)
O016 O 32 0.0977(5) 0.8638(6) 0.7651(3) 1 0.55(7)
O018 O 32 0.3068(2) 0.8075(3) 0.6902(6) 1 0.55(7)
O019 O 32 0.0582(7) 0.4012(5) 0.7331(3) 1 0.55(7)
O26 O 32 0.2728(4) 0.8570(3) 0.7951(2) 1 0.55(7)
O27 O 32 0.0408(9) 0.3842(9) 0.6371(3) 1 0.55(7)
O28 O 32 0.0589(3) 0.8526(5) 0.9000(8) 1 0.55(7)
O29 O 32 0.0554(7) 0.8932(4) 0.7131(3) 1 0.55(7)
O30 O 32 0.0456(4) 0.7713(7) 0.7041(2) 1 0.55(7)
O31 O 32 0.0376(5) 0.8069(3) 0.8406(1) 1 0.55(7)
O32 O 32 0.0417(4) 0.7505(4) 0.8041(2) 1 0.55(7)
O33 O 32 0.0448(4) 0.9407(7) 0.6501(2) 1 0.55(7)
O34 O 32 0.0578(6) 0.8313(4) 0.7101(2) 1 0.55(7)
O35 O 32 0.0427(1) 0.3431(2) 0.7128(8) 1 0.55(7)
O36 O 32 0.0409(3) 0.8618(4) 0.7991(2) 1 0.55(7)
O37 O 32 0.1068(3) 0.8616(3) 0.9651(2) 1 0.55(7)
O38 O 32 0.0557(4) 0.4590(7) 0.7001(2) 1 0.55(7)
O39 O 16 0 0.3001(3) 0.7011(3) 1 0.55(7)
O40 O 16 0 0.9054(9) 0.6831(4) 1 0.55(7)
O41 O 16 0 0.8501(2) 0.8731(3) 1 0.55(7)
O42 O 16 0 0.3861(3) 0.7151(3) 1 0.55(7)
O43 O 16 0 0.4591(3) 0.8741(4) 1 0.55(7)
O44 O 16 0 0.7641(2) 0.8761(3) 1 0.55(7)
O45 O 16 0 0.4611(2) 0.6621(3) 1 0.55(7)
O1 O 16 0 0.8128(9) 0.6931(2) 1 0.55(7)
