#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015747.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_9015747
loop_
_publ_author_name
'Mills, S. J.'
'Kolitsch, U.'
'Miyawaki, R.'
'Hatert, F.'
'Poirier, G.'
'Kampf, A. R.'
'Matsubara, S.'
'Tillmanns, E.'
_publ_section_title
;
 Pb3Fe3+2(PO4)4(H2O), a new octahedral-tetrahedral framework structure
 with double-strand chains
 T = 220 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              595
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2010/0022-2048
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 H2 O17 P4 Pb3'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0440
_cell_length_b                   9.0440
_cell_length_c                   16.766
_cell_volume                     1371.357
_database_code_amcsd             0017730
_exptl_crystal_density_diffrn    5.479
_cod_original_formula_sum        'Pb3 Fe2 P4 O17 H2'
_cod_database_code               9015747
_amcsd_formula_title             Pb3Fe2(PO4)4(H2O)
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.13213 0.13213 0.00000 1.00000 0.01348 Pb 0
Pb2 0.07837 0.34364 0.26523 1.00000 0.02156 Pb 0
Fe 0.50030 0.25894 0.12075 1.00000 0.00470 Fe 0
P1 0.22830 0.49200 0.07791 1.00000 0.00690 P 0
P2 0.46810 0.26870 0.31889 1.00000 0.00740 P 0
O1 0.52260 0.22190 0.23800 1.00000 0.01700 O 0
O2 0.10250 0.38160 0.06750 1.00000 0.01430 O 0
O3 0.34010 0.37720 0.31490 1.00000 0.01800 O 0
O4 0.35890 0.42440 0.12520 1.00000 0.01020 O 0
O5 0.09600 0.16840 0.38090 1.00000 0.01060 O 0
O6 0.42340 0.12810 0.36650 1.00000 0.00740 O 0
O7 0.21690 0.04490 0.25280 1.00000 0.01570 O 0
O8 0.32450 0.12190 0.11900 1.00000 0.01300 O 0
Wat -0.15000 0.08200 0.23750 0.50000 0.01000 O 2
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
;
2023-05-10T18:56:20+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 0017730
