#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000723.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_9000723
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Crystal structure of synthetic (NH4)H8Fe3(PO4)6(H2O)6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              587
_journal_page_last               592
_journal_volume                  64
_journal_year                    1979
_chemical_formula_structural     '(N H4) H8 Fe3 (P O4)6 (H2 O)6'
_chemical_formula_sum            'Fe3 H21 N O30 P6'
_chemical_name_common            'Ferric acid phosphate'
_space_group_IT_number           158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.151
_cell_length_b                   9.151
_cell_length_c                   16.862
_cell_volume                     1222.860
_database_code_amcsd             0000736
_exptl_crystal_density_diffrn    2.359
_cod_original_formula_sum        'Fe3 P6 N O30 H21'
_cod_database_code               9000723
_amcsd_formula_title             (NH4)H8Fe3(PO4)6(H2O)6
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
-y,x-y,z
x,x-y,1/2+z
-x+y,-x,z
-x+y,y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.00000 0.00000 Fe 0
Fe2 0.66667 0.33333 0.19830 Fe 0
Fe3 0.66667 0.33333 -0.08060 Fe 0
P1 0.88850 0.27300 0.06030 P 0
P2 0.55830 0.52670 0.33100 P 0
NH1 0.33333 0.66667 0.16350 N 0
O1 0.79120 0.24590 -0.01560 O 0
O2 0.95980 0.15350 0.06520 O 0
O-H3 0.04330 0.45950 0.05980 O 1
O4 0.79020 0.24930 0.13730 O 0
O5 0.52960 0.40400 0.26500 O 0
O-H6 0.71220 0.70530 0.31070 O 1
O7 0.39990 0.53540 0.34820 O 0
O-H8 0.61100 0.46840 0.40890 O 1
Wat1 0.16440 0.18780 -0.07550 O 2
Wat2 0.18450 0.27860 0.20500 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
;
2023-05-10T18:46:39+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:47+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
'OH6' -> 'O-H6'
'OH8' -> 'O-H8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000736
