# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_F_Colmenero_uranopilite_2019
_database_code_depnum_ccdc_archive 'CCDC 1961689'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-10-25 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-08
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   8.9466
_cell_length_b                   14.1497
_cell_length_c                   14.2549
_cell_angle_alpha                94.5679
_cell_angle_beta                 99.1561
_cell_angle_gamma                101.5872
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
U1 U 0.42146 0.32034 0.19662 0.02080 Uiso 1.00
U2 U 0.07371 0.10154 0.23641 0.02120 Uiso 1.00
U3 U 0.46506 0.03407 0.31695 0.02080 Uiso 1.00
U4 U 0.41415 0.58293 0.17498 0.02160 Uiso 1.00
U5 U 0.06513 0.42304 0.24453 0.02120 Uiso 1.00
U6 U 0.09794 -0.14558 0.32323 0.02240 Uiso 1.00
S1 S 0.75333 0.21745 0.25159 0.02400 Uiso 1.00
O1 O 0.49192 0.33978 0.32416 0.02400 Uiso 1.00
O2 O 0.35739 0.29172 0.07023 0.02400 Uiso 1.00
O3 O 0.11278 0.15298 0.36027 0.03500 Uiso 1.00
O4 O 0.03695 0.05434 0.11307 0.02700 Uiso 1.00
O5 O 0.43852 0.08741 0.43196 0.05100 Uiso 1.00
O6 O 0.50879 -0.01366 0.20717 0.03500 Uiso 1.00
O7 O 0.50330 0.62479 0.29657 0.03100 Uiso 1.00
O8 O 0.32305 0.55035 0.05218 0.02700 Uiso 1.00
O9 O -0.03314 0.40401 0.12306 0.03400 Uiso 1.00
O10 O 0.14439 0.45073 0.37072 0.03200 Uiso 1.00
O11 O 0.11089 -0.09457 0.44570 0.03600 Uiso 1.00
O12 O 0.07567 -0.20634 0.20494 0.05200 Uiso 1.00
O13 O 0.67455 0.17141 0.32687 0.02200 Uiso 1.00
O14 O 0.63874 0.24603 0.17790 0.02200 Uiso 1.00
O15 O 0.29571 0.44065 0.21011 0.02400 Uiso 1.00
O16 O 0.21181 -0.01085 0.27419 0.03100 Uiso 1.00
O17 O 0.87153 0.30462 0.29866 0.04200 Uiso 1.00
O18 O 0.82703 0.14610 0.20422 0.03100 Uiso 1.00
OH19 O 0.13230 0.26468 0.19967 0.02900 Uiso 1.00
OH20 O 0.57113 0.46733 0.17229 0.02100 Uiso 1.00
OH21 O -0.08598 -0.04669 0.27146 0.02500 Uiso 1.00
OH22 O 0.35034 0.14693 0.21686 0.02500 Uiso 1.00
OH23 O 0.37554 -0.12844 0.34404 0.02400 Uiso 1.00
OH24 O 0.15995 0.58780 0.21299 0.02400 Uiso 1.00
OW25 O 0.68541 0.67043 0.14731 0.03400 Uiso 1.00
OW26 O 0.42576 0.76431 0.16302 0.02700 Uiso 1.00
OW27 O -0.14934 -0.25070 0.31974 0.03700 Uiso 1.00
OW28 O 0.70011 -0.01948 0.40556 0.02700 Uiso 1.00
OW29 O -0.13106 0.52314 0.28115 0.03200 Uiso 1.00
OW30 O 0.15632 -0.29882 0.38766 0.05100 Uiso 1.00
OW31 O -0.29618 -0.14946 0.12013 0.03600 Uiso 1.00
OW32 O 0.37037 0.06021 0.03609 0.06700 Uiso 1.00
OW33 O -0.02717 -0.23472 -0.01142 0.05500 Uiso 1.00
OW34 O 0.90955 0.60326 0.07938 0.06800 Uiso 1.00
OW35 O 0.25122 0.87434 0.06354 0.05200 Uiso 1.00
OW36 O 0.43271 -0.28102 0.49674 0.12000 Uiso 1.00
OW37 O -0.26722 -0.26617 0.47239 0.11000 Uiso 1.00
OW38 O 0.09167 0.39747 0.54385 0.11000 Uiso 1.00
HO19 H 0.90904 0.74327 0.87118 0.00000 Uiso 1.00
HO20 H 0.67076 0.48484 0.21677 0.00000 Uiso 1.00
HO21 H 0.84697 0.96108 0.31822 0.00000 Uiso 1.00
HO22 H 0.34846 0.11620 0.15130 0.00000 Uiso 1.00
HO23 H 0.39938 0.82892 0.29337 0.00000 Uiso 1.00
HO24 H 0.83217 0.36926 0.72784 0.00000 Uiso 1.00
HW25A H 0.30584 0.26510 0.87886 0.00000 Uiso 1.00
HW25B H 0.24239 0.36287 0.88267 0.00000 Uiso 1.00
HW26A H 0.64948 0.20819 0.88010 0.00000 Uiso 1.00
HW26B H 0.47238 0.19602 0.84525 0.00000 Uiso 1.00
HW27A H 0.20940 0.25176 0.62603 0.00000 Uiso 1.00
HW27B H 0.21943 0.28175 0.74130 0.00000 Uiso 1.00
HW28A H 0.34436 0.06956 0.55713 0.00000 Uiso 1.00
HW28B H 0.22709 -0.02884 0.54444 0.00000 Uiso 1.00
HW29A H 0.12449 0.45285 0.64874 0.00000 Uiso 1.00
HW29B H 0.10915 0.41826 0.74999 0.00000 Uiso 1.00
HW30A H 0.26024 0.70533 0.42950 0.00000 Uiso 1.00
HW30B H 0.07627 0.66658 0.42138 0.00000 Uiso 1.00
HW31A H 0.22005 0.10547 0.82800 0.00000 Uiso 1.00
HW31B H 0.31956 0.11286 0.93510 0.00000 Uiso 1.00
HW32A H 0.32267 -0.00971 0.03752 0.00000 Uiso 1.00
HW32B H 0.48115 0.06558 0.05445 0.00000 Uiso 1.00
HW33A H 0.95603 0.70271 0.01689 0.00000 Uiso 1.00
HW33B H 0.90008 0.79975 0.01197 0.00000 Uiso 1.00
HW34A H 0.13273 0.45971 0.95866 0.00000 Uiso 1.00
HW34B H -0.00618 0.40141 0.87710 0.00000 Uiso 1.00
HW35A H 0.22095 0.89626 0.12279 0.00000 Uiso 1.00
HW35B H 0.15071 0.83450 0.02655 0.00000 Uiso 1.00
HW36A H 0.56191 0.31096 0.44297 0.00000 Uiso 1.00
HW36B H 0.54106 0.21097 0.48179 0.00000 Uiso 1.00
HW37A H 0.38052 0.28265 0.52759 0.00000 Uiso 1.00
HW37B H 0.21693 0.22306 0.46840 0.00000 Uiso 1.00
HW38A H 0.90669 0.57072 0.51503 0.00000 Uiso 1.00
HW38B H 0.16516 0.35365 0.53780 0.00000 Uiso 1.00

_chemical_name_systematic        Uranopilite
_chemical_formula_sum            (UO2)6(SO4)O2(OH)6.14H2O
