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#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009356.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_9009356
loop_
_publ_author_name
'Pertlik, F.'
_publ_section_title
;The crystal structure of cechite, Pb(Fe,Mn)(VO4)(OH) with Fe>Mn. A mineral of
 the descloizite group Locality: Vrancice, Bohemian pluton, Pribram,
 Czechoslovakia (Czech Republic)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              34
_journal_page_last               40
_journal_volume                  1989
_journal_year                    1989
_chemical_compound_source
'Vrancice, Bohemian pluton, Pribram, Czechoslovakia (Czech Republic)'
_chemical_formula_sum            'Fe0.8 H Mn0.2 O5 Pb V'
_chemical_name_mineral           Cechite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.605
_cell_length_b                   9.435
_cell_length_c                   6.099
_cell_volume                     437.623
_database_code_amcsd             0014834
_exptl_crystal_density_diffrn    5.992
_cod_original_formula_sum        'Pb (Fe.8 Mn.2) V O5 H'
_cod_database_code               9009356
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-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
Pb 0.02010 0.01430 0.01910 0.00020 0.00000 0.00000
Fe 0.01820 0.01210 0.00820 0.00050 -0.00030 -0.00020
Mn 0.01820 0.01210 0.00820 0.00050 -0.00030 -0.00020
V 0.01580 0.01130 0.00700 -0.00210 0.00000 0.00000
O1 0.02580 0.01580 0.01100 -0.00420 0.00090 0.00120
O2 0.01550 0.02230 0.04020 -0.00160 0.00000 0.00000
O3 0.01770 0.01640 0.00910 -0.00490 0.00000 0.00000
O-H 0.01860 0.00860 0.01020 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.13061 0.17430 0.25000 1.00000 Pb 0
Fe 0.50000 0.00000 0.00000 0.80000 Fe 0
Mn 0.50000 0.00000 0.00000 0.20000 Mn 0
V 0.86470 0.19070 0.75000 1.00000 V 0
O1 0.87510 0.29380 0.51130 1.00000 O 0
O2 0.03990 0.08510 0.75000 1.00000 O 0
O3 0.68650 0.07580 0.75000 1.00000 O 0
O-H 0.65070 0.06930 0.25000 1.00000 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
;
2023-05-10T18:51:37+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
;
2024-08-02T12:21:17+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 0014834