#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009847.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
 Locality: Schneeberg, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              263
_journal_page_last               277
_journal_volume                  63
_journal_year                    1998
_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_length_a                   12.278
_cell_length_b                   3.815
_cell_length_c                   6.899
_cell_volume                     301.406
_exptl_crystal_density_diffrn    6.788
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12627'
_[local]_cod_chemical_formula_sum_orig '(Bi Pb) Fe P O7 H'
_cod_database_code               9009847
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi 0.76119 0.00000 0.22804 0.50000 0.02550
Pb 0.76119 0.00000 0.22804 0.50000 0.02550
Fe 0.00000 0.00000 0.00000 1.00000 0.01710
P 0.52850 0.00000 0.39420 0.50000 0.02000
Oo 0.16990 0.00000 0.01970 1.00000 0.02400
O-H 0.52550 0.00000 0.10440 0.50000 0.01700
Op1 0.39930 0.00000 0.35670 1.00000 0.02300
Op2 0.56380 0.33200 0.30200 0.50000 0.02600
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