#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017630
loop_
_publ_author_name
'Siidra, O. I.'
'Zenko, D. Y.'
'Suknotova, A. N.'
'Krivovichev, S. V.'
_publ_section_title
;
 Crystal structure of a novel synthetic compound, Pb2O(OH)I, and structure
 refinement of iodolaurionite, Pb(OH)I: hydroxo- and oxocentred units in Pb
 minerals and synthetic compounds
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              3239
_journal_page_last               3248
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H I O2 Pb2'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.64
_cell_angle_gamma                90
_cell_length_a                   13.711
_cell_length_b                   4.0975
_cell_length_c                   9.584
_cell_volume                     503.877
_database_code_amcsd             0020442
_exptl_crystal_density_diffrn    7.571
_cod_data_source_file            inputs/fixed/downloads/18/18537.cif
_cod_data_source_block           18537
_cod_original_formula_sum        'Pb2 O2 H I'
_cod_database_code               9017630
_amcsd_formula_title             Pb2O(OH)I
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.01340 0.02090 0.02700 0.00000 0.00690 0.00000
Pb2 0.02510 0.02040 0.02400 0.00000 0.00530 0.00000
O1 0.01800 0.02300 0.03700 0.00000 0.00900 0.00000
O2 0.03200 0.02700 0.02500 0.00000 0.01700 0.00000
I 0.02160 0.01940 0.03540 0.00000 0.00730 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.15087 0.50000 0.53986 0.02050
Pb2 0.16367 0.50000 0.14171 0.02410
O1 0.24820 0.50000 0.38800 0.02600
O2 0.23870 0.50000 0.82800 0.02600
H1 0.19070 0.50000 0.88360 0.03900
I -0.00752 0.50000 0.23290 0.02620
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020442
