#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013433.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_9013433
loop_
_publ_author_name
'Krivovichev, S. V.'
'Turner, R.'
'Rumsey, M.'
'Sidra, O. I.'
'Kirk, C. A.'
_publ_section_title
;
 The crystal structure and chemistry of mereheadite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              103
_journal_page_last               117
_journal_paper_doi               10.1180/minmag.2009.073.1.103
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Merehead Quarry, Cranmore, Somerset, England'
_chemical_formula_sum            'C H13 B2 Cl25 O46 Pb47'
_chemical_name_mineral           Mereheadite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.152
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.372
_cell_length_b                   27.9419
_cell_length_c                   10.6661
_cell_volume                     5169.564
_database_code_amcsd             0014589
_exptl_crystal_density_diffrn    7.328
_cod_original_cell_volume        5169.563
_cod_original_formula_sum        'Pb47 Cl25 O46 C B2 H13'
_cod_database_code               9013433
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
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 0.85720 0.89881 0.41340 1.00000 0.02340 Pb 0
Pb2 0.16330 0.40752 -0.20850 1.00000 0.02460 Pb 0
Pb3 -0.23370 0.20451 -0.42390 1.00000 0.02300 Pb 0
Pb4 0.95560 0.00000 0.15100 1.00000 0.03900 Pb 0
Pb5 0.05500 0.30060 -0.01080 1.00000 0.02390 Pb 0
Pb6 -0.02550 0.20338 -0.43370 1.00000 0.02450 Pb 0
Pb7 0.68420 0.90091 0.15520 1.00000 0.02380 Pb 0
Pb8 0.37280 0.19248 0.40160 1.00000 0.02270 Pb 0
Pb9 0.47550 0.10024 0.19020 1.00000 0.02230 Pb 0
Pb10 -0.11590 0.09839 -0.24800 1.00000 0.02350 Pb 0
Pb11 0.27420 0.10202 -0.41090 1.00000 0.02210 Pb 0
Pb12 0.28950 0.00000 0.27690 0.92200 0.02310 Pb 0
Pb13 -0.10900 0.30524 -0.25340 1.00000 0.02150 Pb 0
Pb14 0.18150 0.00000 0.76270 1.00000 0.02550 Pb 0
Pb15 0.00010 0.39648 -0.44000 1.00000 0.02300 Pb 0
Pb16 0.36940 0.30180 0.06060 0.92500 0.01930 Pb 0
Pb17 0.07380 0.10482 -0.02310 1.00000 0.02800 Pb 0
Pb18 0.20550 0.19920 0.13200 1.00000 0.02860 Pb 0
Pb19 0.77270 0.00000 0.60240 1.00000 0.01960 Pb 0
Pb20 0.58710 0.19535 0.34950 1.00000 0.02320 Pb 0
Pb21 -0.22150 0.00000 -0.05170 1.00000 0.02330 Pb 0
Pb22 0.16360 0.19533 -0.22870 1.00000 0.02370 Pb 0
Pb23 0.56700 0.00000 0.01020 1.00000 0.02310 Pb 0
Pb24 0.29040 0.10332 -0.06900 1.00000 0.02350 Pb 0
Pb25 0.60480 0.00000 0.35850 1.00000 0.02460 Pb 0
Pb26 0.39000 0.00000 0.76480 1.00000 0.02100 Pb 0
Pb27 0.10060 0.10703 -0.64030 1.00000 0.02930 Pb 0
Pb28 0.98680 0.00000 0.56850 1.00000 0.03000 Pb 0
Cl1 0.17200 0.19830 -0.54900 1.00000 0.03400 Cl 0
Cl2 -0.02000 0.39890 -0.12200 1.00000 0.04200 Cl 0
Cl3 0.35900 0.00000 0.04100 1.00000 0.03300 Cl 0
Cl4 0.17900 0.00000 0.45700 1.00000 0.03800 Cl 0
Cl5 0.37500 0.40140 0.07800 1.00000 0.04100 Cl 0
Cl6 0.08500 0.10320 -0.32100 1.00000 0.04000 Cl 0
Cl7 0.09700 0.50000 -0.30300 1.00000 0.03500 Cl 0
Cl8 0.76300 0.00000 0.25700 1.00000 0.03900 Cl 0
Cl9 0.39380 0.19830 0.08100 1.00000 0.02500 Cl 0
Cl10 0.97700 0.00000 0.85800 1.00000 0.03200 Cl 0
Cl11 0.06400 0.30300 -0.35100 1.00000 0.02200 Cl 0
Cl12 0.26700 0.10210 0.24700 1.00000 0.03600 Cl 0
Cl13 0.48000 0.30150 -0.12500 1.00000 0.03400 Cl 0
Cl14 0.28900 0.29810 0.29300 1.00000 0.03400 Cl 0
Cl15 0.68100 0.89730 0.46800 1.00000 0.02000 Cl 0
Pb1A 0.18700 0.00000 0.15700 0.07800 0.02000 Pb 0
Pb2A 0.47400 0.30300 0.19400 0.07500 0.01800 Pb 0
O1 -0.11100 0.35900 -0.41000 1.00000 0.01400 O 0
O2 0.27300 0.15700 -0.25000 1.00000 0.01900 O 0
O3 0.28900 0.05300 0.75700 1.00000 0.03100 O 0
O4 0.58200 0.94600 0.20600 1.00000 0.01600 O 0
O5 0.57200 0.15300 0.15400 1.00000 0.02000 O 0
O6 0.17100 0.44600 -0.02500 1.00000 0.01100 O 0
O7 -0.13300 0.25400 -0.41700 1.00000 0.02600 O 0
O8 -0.00900 0.35700 -0.62500 1.00000 0.02200 O 0
O9 -0.13900 0.15210 -0.41700 1.00000 0.01000 O 0
O10 0.17600 0.15400 -0.04200 1.00000 0.01400 O 0
O11 0.77500 0.94800 0.76600 1.00000 0.01400 O 0
O12 -0.11200 0.05000 -0.41800 1.00000 0.01800 O 0
O-H1 0.17600 0.05000 -0.04900 1.00000 0.02800 O 1
O-H2 -0.02200 0.13600 -0.61100 1.00000 0.03200 O 1
O-H3 0.47800 0.24330 0.38600 1.00000 0.00800 O 1
O-H4 0.09300 0.15700 0.18400 1.00000 0.04000 O 1
O-H5 0.06400 0.05100 0.18600 1.00000 0.03600 O 1
O-H6 0.94800 0.00000 0.35400 1.00000 0.06200 O 1
O-H7 0.58500 0.25800 0.14500 1.00000 0.02800 O 1
C 0.42400 0.00000 0.46600 1.00000 0.06900 C 0
O1A 0.47000 0.00000 0.38500 1.00000 0.06900 O 0
O1B 0.40500 0.03700 0.52500 1.00000 0.06900 O 0
B -0.27000 0.19800 -0.11600 1.00000 0.06900 B 0
O2A -0.23800 0.17300 -0.19200 1.00000 0.06900 O 0
O2B -0.28300 0.24000 -0.08500 1.00000 0.06900 O 0
O2C -0.31100 0.16700 -0.05700 1.00000 0.06900 O 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
;
2023-05-10T18:54:24+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 0014589
