#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004515.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_9004515
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;Local Pb-_ disorder in the crystal structure of jamesite,
 Pb2ZnFe2(Fe2.8Zn1.2)(AsO4)4(OH)8[(OH)1.2O.8], and revision of the chemical
 formula
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              53
_journal_page_last               60
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'As4 Fe4.8 H10 O26 Pb4 Zn2.2'
_chemical_name_mineral           Jamesite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.81
_cell_angle_beta                 90.57
_cell_angle_gamma                97.71
_cell_length_a                   5.583
_cell_length_b                   9.542
_cell_length_c                   10.219
_cell_volume                     506.653
_database_code_amcsd             0005590
_exptl_crystal_density_diffrn    6.445
_cod_original_formula_sum        'Pb4 As4 Zn2.2 Fe4.8 O26 H10'
_cod_database_code               9004515
loop_
_space_group_symop_operation_xyz
x,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
Pb1a 0.02950 0.02820 0.01800 0.01230 -0.00200 0.00730
Pb1b 0.06810 0.06390 0.03140 0.04050 0.02460 0.01840
As1 0.00810 0.00610 0.00590 0.00160 -0.00120 0.00310
As2 0.00960 0.00750 0.00710 0.00150 -0.00120 0.00350
Zn1 0.00970 0.01330 0.01320 0.00080 -0.00250 0.00470
Fe2 0.00750 0.00700 0.00510 0.00150 -0.00050 0.00240
Fe3 0.01300 0.00930 0.00450 0.00510 -0.00200 0.00210
Fe4 0.01320 0.01230 0.01080 0.00530 0.00260 0.00610
Zn4 0.01320 0.01230 0.01080 0.00530 0.00260 0.00610
Fe5 0.00910 0.00910 0.00810 0.00100 -0.00170 0.00320
Zn5 0.00910 0.00910 0.00810 0.00100 -0.00170 0.00320
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
Pb1a 0.06010 0.72760 0.41790 1.00000 0.02460
Pb1b 0.14700 0.75400 0.39720 1.00000 0.05080
As1 0.20830 0.67890 0.76480 1.00000 0.00640
As2 0.31030 0.06330 0.72140 1.00000 0.00780
Zn1 0.00000 0.50000 0.00000 1.00000 0.01220
Fe2 0.50000 0.00000 0.00000 1.00000 0.00650
Fe3 0.50000 0.50000 0.50000 1.00000 0.00870
Fe4 0.23600 0.12550 0.27870 0.70000 0.01120
Zn4 0.23600 0.12550 0.27870 0.30000 0.01120
Fe5 0.49020 0.42420 0.83750 0.70000 0.00870
Zn5 0.49020 0.42420 0.83750 0.30000 0.00870
O1 0.46400 0.80500 0.83100 1.00000 0.01240
O2 0.19000 0.53400 0.82700 1.00000 0.01330
O3 -0.04300 0.75800 0.80800 1.00000 0.01020
O4 0.22100 0.60800 0.59100 1.00000 0.01130
O5 0.31200 0.23500 0.70200 1.00000 0.01450
O6 0.05000 -0.04300 0.63700 1.00000 0.01620
O7 0.54500 -0.01700 0.64400 1.00000 0.01730
O8 0.30100 0.09100 0.89200 1.00000 0.01090
O-H1 0.21600 0.67400 0.14300 1.00000 0.01140
O-H2 0.37000 0.51100 0.31600 1.00000 0.01100
O-H3 0.31100 0.39900 0.00600 1.00000 0.01120
O-H4 0.21100 -0.05100 0.09500 1.00000 0.01080
O-H5 0.29900 0.30100 0.45400 1.00000 0.01510
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005590