#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009847.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_9009847
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, H. J.'
'McCammon, C.'
'Effenberger, H.'
_publ_section_title
;
 Brendelite, (Bi,Pb)2Fe3+,2+O2(OH)(PO4), a new mineral from
 Schneeberg, Germany: description and crystal structure
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              263
_journal_page_last               277
_journal_paper_doi               10.1007/BF01164154
_journal_volume                  63
_journal_year                    1998
_chemical_compound_source        'Schneeberg, Germany'
_chemical_formula_sum            'Bi Fe H O7 P Pb'
_chemical_name_mineral           Brendelite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.14
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.278
_cell_length_b                   3.815
_cell_length_c                   6.899
_cell_volume                     301.406
_database_code_amcsd             0014642
_exptl_crystal_density_diffrn    6.788
_cod_original_formula_sum        '(Bi Pb) Fe P O7 H'
_cod_database_code               9009847
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
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Bi 0.02310 0.02160 0.03260 0.00000 0.01110 0.00000
Pb 0.02310 0.02160 0.03260 0.00000 0.01110 0.00000
Fe 0.01520 0.01430 0.02210 0.00000 0.00720 0.00000
P 0.01700 0.02500 0.01400 0.00000 0.00200 0.00000
Oo 0.02500 0.01800 0.03300 0.00000 0.01700 0.00000
OH 0.02600 0.01400 0.00900 0.00000 0.00300 0.00000
Op1 0.01100 0.03200 0.02300 0.00000 0.00300 0.00000
Op2 0.02800 0.02700 0.02800 0.00300 0.01600 0.00700
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
Bi 0.76119 0.00000 0.22804 0.50000 0.02550 Bi 0
Pb 0.76119 0.00000 0.22804 0.50000 0.02550 Pb 0
Fe 0.00000 0.00000 0.00000 1.00000 0.01710 Fe 0
P 0.52850 0.00000 0.39420 0.50000 0.02000 P 0
Oo 0.16990 0.00000 0.01970 1.00000 0.02400 O 0
O-H 0.52550 0.00000 0.10440 0.50000 0.01700 O 1
Op1 0.39930 0.00000 0.35670 1.00000 0.02300 O 0
Op2 0.56380 0.33200 0.30200 0.50000 0.02600 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:43:10+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 0014642