#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011206.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_9011206
loop_
_publ_author_name
'Hawthorne, F. C.'
'Faggiani, R.'
_publ_section_title
;
 Refinement of the structure of descloizite
 Note: anisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              717
_journal_page_last               720
_journal_paper_doi               10.1107/S0567740879004519
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'H O5 Pb V Zn'
_chemical_name_mineral           Descloizite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.593
_cell_length_b                   6.057
_cell_length_c                   9.416
_cell_volume                     433.049
_database_code_amcsd             0009663
_exptl_crystal_density_diffrn    6.205
_cod_original_formula_sum        'Pb Zn V O5 H'
_cod_database_code               9011206
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 0.01782 0.02082 0.01123 0.00000 0.00000 0.00000
Zn 0.02103 0.00966 0.01527 -0.00140 -0.00072 -0.00260
V 0.01344 0.01115 0.00808 0.00000 -0.00217 0.00000
O1 0.02979 0.00353 0.01707 0.01491 -0.00869 -0.00087
O2 0.00818 0.04200 0.01931 0.00000 -0.00036 0.00000
O3 0.00876 0.02583 0.00629 0.00000 0.00290 0.00000
O-H 0.02862 0.02435 0.00943 0.00000 -0.01159 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
Pb 0.12880 0.25000 0.17590 0.01659 Pb 0
Zn 0.50000 0.00000 0.00000 0.01532 Zn 0
V 0.86720 0.75000 0.18820 0.01089 V 0
O1 0.87200 0.51080 0.29000 0.01646 O 0
O2 0.04300 0.75000 0.08610 0.02280 O 0
O3 0.68840 0.75000 0.06920 0.01393 O 0
O-H 0.64570 0.25000 0.06500 0.02026 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
;
2023-05-10T18:53:02+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:39+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009663
