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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012514.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_9012514
loop_
_publ_author_name
'Corbin, D. R.'
'Whitney, J. F.'
'Fultz, W. C.'
'Stucky, G. D.'
'Eddy, M. M.'
'Cheetham, A. K.'
_publ_section_title
;
 Synthesis of open-framework transition-metal phosphates using organometallic
 precursors in acidic media. Preparation and structural characterization of
 Fe5P4O20H10 and NaFe3P3O12
 Note: structure from ICSD
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2279
_journal_page_last               2280
_journal_paper_doi               10.1021/ic00234a001
_journal_volume                  25
_journal_year                    1986
_chemical_formula_sum            'Fe3 Na O12 P3'
_chemical_name_mineral           Ferroalluaudite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.185
_cell_angle_gamma                90
_cell_length_a                   11.998
_cell_length_b                   12.328
_cell_length_c                   6.500
_cell_formula_units_Z            4
_cell_volume                     877.037
_database_code_amcsd             0012695
_exptl_crystal_density_diffrn    3.601
_cod_original_formula_sum        'Na Fe3 P3 O12'
_cod_database_code               9012514
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
Na 0.00000 0.97090 0.25000
Fe1 0.78904 0.83999 -0.12791
Fe2 0.50000 0.78329 0.25000
P1 0.78365 0.88869 0.38621
P2 0.50000 0.81971 -0.25000
O1 0.78550 0.82050 0.19280
O2 0.64510 0.90850 0.34360
O3 0.84600 0.82860 0.61070
O4 0.84560 0.99750 0.39870
O5 0.60700 0.89410 -0.23210
O6 0.53480 0.74830 -0.03810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012695
