#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017629.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_9017629
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 O Pb'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.8244
_cell_length_b                   4.2107
_cell_length_c                   10.4724
_cell_formula_units_Z            4
_cell_volume                     345.026
_database_code_amcsd             0020441
_exptl_crystal_density_diffrn    6.759
_cod_data_source_file            inputs/fixed/downloads/18/18536.cif
_cod_data_source_block           18536
_cod_original_formula_sum        'Pb O H I'
_cod_database_code               9017629
_amcsd_formula_title             Pb(OH)I
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
Pb 0.01100 0.01590 0.02390 0.00000 0.00650 0.00000
O 0.03000 0.00600 0.02000 0.00000 -0.01000 0.00000
I 0.02100 0.01460 0.01480 0.00000 0.00200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.81940 0.25000 0.58142 0.01700
O 0.88100 -0.25000 0.47300 0.02000
H 0.76000 -0.25000 0.41000 0.05000
I 0.54710 0.25000 0.32060 0.01700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020441
