#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014713.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_9014713
loop_
_publ_author_name
'Siidra, O. I.'
'Krivovichev, S. V.'
'Turner, R. W.'
'Rumsey, M. S.'
'Spratt, J.'
_publ_section_title
;
 Crystal chemistry of layered Pb oxychloride minerals with PbO-related structures:
 Part II. Crystal structure of vladkrivovichevite, [Pb32O18][Pb4Mn2O]Cl14(BO3)8*2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              256
_journal_page_last               261
_journal_paper_doi               10.2138/am.2013.4244
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Kombat mine, Grootfontein, Namibia'
_chemical_formula_sum            'B8 Cl14 H4 Mn2 O45 Pb36'
_chemical_name_mineral           Vladkrivovichevite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.759
_cell_length_b                   27.169
_cell_length_c                   11.515
_cell_volume                     3991.666
_database_code_amcsd             0019712
_exptl_crystal_density_diffrn    7.385
_cod_original_cell_volume        3991.667
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Pb36 Mn2 Cl14 O45 B8 H4'
_cod_database_code               9014713
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.60145 -0.03386 0.08290 1.00000 0.00610 Pb 0
Pb2 0.40209 -0.10963 0.91911 1.00000 0.00800 Pb 0
Pb3 0.59916 -0.03388 0.75152 1.00000 0.00630 Pb 0
Pb4 0.59906 0.10875 0.74916 1.00000 0.00640 Pb 0
Pb5 0.59914 0.25000 0.41533 1.00000 0.00810 Pb 0
Pb6 0.59687 0.25000 0.74897 1.00000 0.00770 Pb 0
Pb7 0.39464 0.17892 0.57936 1.00000 0.00770 Pb 0
Pb8 0.60101 0.10589 0.41831 1.00000 0.00700 Pb 0
Pb9 0.59948 -0.03728 0.41594 1.00000 0.00620 Pb 0
Pb10 0.25000 0.15335 0.08140 1.00000 0.02290 Pb 0
Pb11 0.25000 0.25000 0.30130 1.00000 0.01940 Pb 0
Pb12 0.25000 0.25000 -0.15110 1.00000 0.01920 Pb 0
Mn 0.08090 0.25000 0.08310 1.00000 0.00800 Mn 0
Cl1 0.75000 0.04080 0.58570 1.00000 0.01600 Cl 0
Cl2 0.25000 0.11610 0.40950 1.00000 0.02100 Cl 0
Cl3 0.75000 0.18450 0.57930 1.00000 0.01900 Cl 0
Cl4 0.75000 0.03930 0.23870 1.00000 0.01500 Cl 0
Cl5 0.25000 0.11700 0.75400 1.00000 0.01600 Cl 0
Cl6 0.25000 -0.04210 0.08060 1.00000 0.01800 Cl 0
Cl7A -0.17940 0.25000 0.08700 0.50000 0.02800 Cl 0
Cl7B -0.09770 0.25000 0.05900 0.50000 0.02800 Cl 0
O1 0.50560 0.03930 0.75800 1.00000 0.00700 O 0
O2 0.48780 -0.04000 0.91900 1.00000 0.00700 O 0
O3 0.51230 -0.12240 0.75900 1.00000 0.01900 O 0
O4 0.47500 0.18750 0.78000 1.00000 0.01400 O 0
O5 0.48210 0.18560 0.38400 1.00000 0.01800 O 0
O6 0.51690 -0.12570 0.07300 1.00000 0.01200 O 0
O7 0.25000 0.25000 0.10400 1.00000 0.03600 O 0
O8 0.63340 -0.19520 0.04790 1.00000 0.01300 O 0
O9 0.12230 0.30750 0.21200 1.00000 0.02200 O 0
O10 0.50410 0.03770 0.41100 1.00000 0.01000 O 0
O11 0.50110 0.11560 0.58100 1.00000 0.01000 O 0
O12 0.51450 0.25000 0.58100 1.00000 0.01000 O 0
Wat1 -0.25000 0.31620 0.23100 0.50000 0.02500 O 2
Wat2 -0.25000 0.31670 -0.08900 0.50000 0.05700 O 2
B1 0.45010 0.16840 0.28200 1.00000 0.01000 B 0
B2 0.55540 -0.17180 0.11500 1.00000 0.01000 B 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:24+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019712
