#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015053.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_9015053
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
_publ_section_title
;
 The crystal structure of munakataite, Pb2Cu2(Se4+O3)(SO4)(OH)4,
 from Otto Mountain, San Bernardino County, California, USA
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              991
_journal_page_last               998
_journal_paper_doi               10.1180/minmag.2010.074.6.991
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Otto Mountain, San Bernardino County, California, USA'
_chemical_formula_sum            'Cu1.894 H8 O11 Pb1.934 S1.15 Se0.85'
_chemical_name_mineral           Munakataite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.443
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.802
_cell_length_b                   5.675
_cell_length_c                   9.281
_cell_volume                     504.141
_database_code_amcsd             0018306
_exptl_crystal_density_diffrn    5.330
_cod_original_formula_sum        'Pb1.934 Cu1.894 Se.85 S1.15 O11 H8'
_cod_database_code               9015053
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
Pb1 0.02080 0.01980 0.02320 0.00000 0.00080 0.00000
Pb2 0.01950 0.03310 0.04360 0.00000 0.00100 0.00000
Cu 0.02210 0.00790 0.01370 -0.00110 0.00240 0.00010
Se 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000
S 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000
S 0.01600 0.01000 0.02600 0.00000 0.00600 0.00000
O11 0.06400 0.04900 0.02600 0.00000 0.02000 0.00000
O12 0.01900 0.02100 0.02700 -0.00200 0.00300 0.00300
O21 0.01900 0.03900 0.02700 0.00000 0.00900 0.00000
O22 0.04100 0.06200 0.00000 0.00000 0.00100 0.00000
O23 0.03600 0.02600 0.03100 0.00800 0.00600 0.00600
O-H1 0.01700 0.01400 0.01900 0.00000 -0.00400 0.00000
O-H2 0.02300 0.01600 0.00800 0.00000 0.00000 0.00000
O-H3 0.00700 0.02100 0.02300 0.00000 -0.00900 0.00000
O-H4 0.02900 0.02400 0.00200 0.00000 -0.00400 0.00000
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 0.31694 0.25000 0.41854 0.97600 0.02190 Pb 0
Pb2 0.33579 0.25000 0.97549 0.95800 0.03290 Pb 0
Cu 0.98860 -0.00020 0.24421 0.94700 0.01480 Cu 0
Se 0.35970 0.75000 0.22150 0.85000 0.01740 Se 0
S 0.35970 0.75000 0.22150 0.15000 0.01740 S 0
S 0.33490 0.75000 0.68830 1.00000 0.01720 S 0
O11 0.37600 0.75000 0.04760 1.00000 0.04500 O 0
O12 0.25140 0.51480 0.21520 1.00000 0.02300 O 0
O21 0.48280 0.75000 0.75140 1.00000 0.02800 O 0
O22 0.31540 0.75000 0.52480 1.00000 0.03500 O 0
O23 0.26900 0.96300 0.73260 1.00000 0.03100 O 0
O-H1 0.02600 0.75000 0.38830 1.00000 0.01800 O 1
H1 0.11900 0.75000 0.40000 1.00000 0.05000 H 0
O-H2 0.07750 0.25000 0.37800 1.00000 0.01600 O 1
H2 0.06000 0.25000 0.47000 1.00000 0.05000 H 0
O-H3 0.05290 0.75000 0.89750 1.00000 0.01900 O 1
H3 0.14100 0.75000 0.95000 1.00000 0.05000 H 0
O-H4 0.08810 0.25000 0.89240 1.00000 0.01900 O 1
H4 0.07000 0.25000 0.98400 1.00000 0.05000 H 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
;
2023-05-10T18:55:45+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 0018306