#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013434.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_9013434
loop_
_publ_author_name
'Elliot, P.'
'Kolitsch, U.'
'Giester, G.'
'Libowitzky, E.'
'McCammon, C.'
'Pring, A.'
'Birch, W. D.'
'Brugger, J.'
_publ_section_title
;Description and crystal structure of a new mineral - plimerite,
 ZnFe3+4(PO4)3(OH)5 - the Zn-analogue of rockbridgeite and frondelite, from
 Broken Hill, New South Wales, Australia Locality: Broken Hill, New South
 Wales, Australia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              131
_journal_page_last               148
_journal_paper_doi               10.1180/minmag.2009.073.1.131
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Broken Hill, New South Wales, Australia'
_chemical_formula_sum            'Al0.24 Fe5.6 H6 O18 P3 Zn1.16'
_chemical_name_mineral           Plinerite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.865
_cell_length_b                   16.798
_cell_length_c                   5.151
_cell_volume                     1199.690
_database_code_amcsd             0014590
_exptl_crystal_density_diffrn    4.330
_cod_original_formula_sum        'Fe5.6 Zn1.16 Al.24 P3 O18 H6'
_cod_database_code               9013434
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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
FeM1 0.00950 0.00740 0.01030 0.00000 0.00000 -0.00040
ZnM2 0.01580 0.00860 0.02590 0.00000 0.00000 -0.00050
FeM2 0.01580 0.00860 0.02590 0.00000 0.00000 -0.00050
FeM3 0.00950 0.00680 0.00970 0.00010 0.00140 -0.00070
AlM3 0.00950 0.00680 0.00970 0.00010 0.00140 -0.00070
P1 0.00910 0.00560 0.01410 0.00000 0.00000 -0.00040
P2 0.01120 0.00720 0.01760 0.00000 0.00000 0.00000
O1 0.02000 0.01460 0.02500 0.00000 0.01230 0.00000
O2 0.01460 0.01890 0.01170 0.00040 -0.00380 -0.00500
OH3 0.01900 0.00800 0.01600 0.00000 0.00800 0.00000
O4 0.01900 0.00820 0.05600 0.00000 0.00000 0.00420
OH5 0.01390 0.00990 0.03600 0.00000 0.00000 0.00250
OH6 0.01310 0.01510 0.01310 0.00000 0.00000 0.00340
O7 0.01700 0.00960 0.02100 0.00000 0.00000 -0.00430
O8 0.01230 0.01050 0.01500 0.00000 0.00000 -0.00200
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
FeM1 0.00000 0.50000 0.00000 1.00000 0.00910 Fe 0
ZnM2 0.06888 0.65849 0.00000 0.58000 0.01680 Zn 0
FeM2 0.06888 0.65849 0.00000 0.42000 0.01680 Fe 0
FeM3 0.32193 0.63906 0.23230 0.94000 0.00870 Fe 0
AlM3 0.32193 0.63906 0.23230 0.06000 0.00870 Al 0
P1 0.14325 0.54388 0.50000 1.00000 0.00960 P 0
P2 0.48312 0.75000 0.00000 1.00000 0.01200 P 0
O1 0.54640 0.75000 -0.24790 1.00000 0.02010 O 0
O2 0.08110 0.55837 0.25620 1.00000 0.01510 O 0
O-H3 0.31470 0.75000 0.38010 1.00000 0.01440 O 1
O4 0.18130 0.45950 0.50000 1.00000 0.02780 O 0
O-H5 0.21540 0.67450 0.00000 1.00000 0.01980 O 1
O-H6 0.07490 0.39470 0.00000 1.00000 0.01370 O 1
O7 0.42110 0.67450 0.00000 1.00000 0.01600 O 0
O8 0.22380 0.60630 0.50000 1.00000 0.01260 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:24+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 0014590