#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009823.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_9009823
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;Crystal structure and chemical formula of schmiederite,
 Pb2Cu2(OH)4(SeO3)(SeO4), with a comparison to linarite PbCu(OH)2(SO4)
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              3
_journal_page_last               12
_journal_paper_doi               10.1007/BF01164365
_journal_volume                  36
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu2 H4 O11 Pb2 Se2'
_chemical_name_mineral           Schmiederite
_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                 101.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.922
_cell_length_b                   5.712
_cell_length_c                   9.396
_cell_volume                     520.954
_database_code_amcsd             0014612
_exptl_crystal_density_diffrn    5.606
_cod_original_formula_sum        'Pb2 Cu2 Se2 O11 H4'
_cod_database_code               9009823
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 0.01710 0.02110 0.02430 0.00000 0.00110 0.00000
Pb2 0.01610 0.03300 0.05290 0.00000 0.00100 0.00000
Cu 0.02200 0.01300 0.01200 -0.00200 0.00200 0.00000
Se1 0.01700 0.01800 0.02000 0.00000 0.00700 0.00000
Se2 0.01100 0.01900 0.01600 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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.31200 0.25000 0.41110 ? Pb 0
Pb2 0.32800 0.25000 0.96680 ? Pb 0
Cu -0.01000 -0.00070 0.24380 ? Cu 0
Se1 0.35000 0.75000 0.20930 ? Se 0
Se2 0.33470 0.75000 0.68900 ? Se 0
O11 0.36500 0.75000 0.03400 0.04200 O 0
O12 0.24600 0.51400 0.21000 0.01800 O 0
O21 0.50000 0.75000 0.75500 0.03100 O 0
O22 0.31600 0.75000 0.50600 0.02800 O 0
O23 0.26400 0.98900 0.73200 0.02500 O 0
O-H1 0.03400 0.75000 0.38800 0.00700 O 1
O-H2 0.07700 0.25000 0.37800 0.01100 O 1
O-H3 0.05200 0.75000 0.89900 0.00900 O 1
O-H4 0.08900 0.25000 0.89300 0.01200 O 1
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
;
2023-05-10T18:52:11+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 0014612
