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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009510.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_9009510
loop_
_publ_author_name
Kharisun
'Taylor, M. R.'
'Bevan, D. J. M.'
'Rae, A. D.'
'Pring, A.'
_publ_section_title
;
 The crystal structure of mawbyite, PbFe2(AsO4)2(OH)2
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              685
_journal_page_last               691
_journal_paper_doi               10.1180/minmag.1997.061.408.07
_journal_volume                  61
_journal_year                    1997
_chemical_compound_source
'Broken Hill, New South Wales, Australia, type specimen'
_chemical_formula_sum            'As2 Fe2 H2 O10 Pb'
_chemical_name_mineral           Mawbyite
_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                 114.857
_cell_angle_gamma                90
_cell_length_a                   9.066
_cell_length_b                   6.286
_cell_length_c                   7.564
_cell_volume                     391.130
_database_code_amcsd             0014531
_exptl_crystal_density_diffrn    5.356
_cod_original_formula_sum        'Pb Fe2 As2 O10 H2'
_cod_database_code               9009510
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
Pb 0.02400 0.02200 0.02800 0.00000 -0.00300 0.00000
Fe 0.01200 0.00800 0.01700 0.00100 -0.00200 -0.01300
As 0.01100 0.01600 0.02100 0.00000 0.00100 0.00000
O1 0.00300 0.02300 0.01500 0.00000 -0.00400 0.00000
O2 0.00500 0.02100 0.02800 0.00000 0.00000 0.00000
O3 0.01600 0.01400 0.02400 0.00400 -0.00100 -0.00800
O4 0.02400 0.03700 0.02300 0.00000 -0.00400 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.00000 0.00000 0.00000 0.02500
Fe 0.25000 0.25000 0.50000 0.01300
As 0.91760 0.50000 0.21310 0.01600
O1 0.34210 0.50000 0.41010 0.01400
O2 0.31030 0.00000 0.35530 0.01800
O3 0.03700 0.28260 0.27010 0.01800
O4 0.21970 0.50000 0.01270 0.02800
H 0.29730 0.50000 0.26460 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014531