#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017344.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_9017344
loop_
_publ_author_name
'Averbuch-Pouchot M T'
'Durif, A.'
_publ_section_title
;
 Crystal chemistry of cyclo-hexaphosphates. IX. structure of tetraammonium
 dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              965
_journal_page_last               968
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C H6 Mn N2 O14 P3'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.92
_cell_angle_beta                 105.88
_cell_angle_gamma                100.08
_cell_formula_units_Z            2
_cell_length_a                   9.747
_cell_length_b                   9.751
_cell_length_c                   7.689
_cell_volume                     673.084
_database_code_amcsd             0010138
_exptl_crystal_density_diffrn    2.062
_cod_data_source_file            inputs/fixed/downloads/11/11800.cif
_cod_data_source_block           11800
_cod_original_formula_sum        'Mn P3 O14 N2 C H6'
_cod_database_code               9017344
_amcsd_formula_title             Mn2(NH4)4(P6O18)(C2O4).6H2O
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.84208 0.11847 0.70887 0.01507 Mn 0
P1 0.17081 0.40931 0.37697 0.01381 P 0
P2 0.63293 -0.21426 0.63010 0.01507 P 0
P3 0.37492 -0.35663 0.31710 0.01520 P 0
OE11 0.03940 0.41700 0.22850 0.02128 O 0
OE12 0.15360 0.38090 0.55380 0.02318 O 0
OL12 0.75750 0.70640 0.71690 0.01874 O 0
OL13 0.70600 0.44590 0.56850 0.02191 O 0
OE21 0.70290 -0.08710 0.57610 0.02596 O 0
OE22 0.54590 -0.19850 0.75830 0.02837 O 0
OL23 0.54190 -0.33150 0.44080 0.01925 O 0
OE31 0.35910 -0.44380 0.13180 0.02584 O 0
OE32 0.33390 -0.21690 0.33010 0.02888 O 0
O1 0.03480 0.02100 0.79360 0.02140 O 0
O2 0.14510 0.91560 0.01010 0.02330 O 0
Wat1 0.90750 0.16550 0.47500 0.02647 O 2
Wat2 -0.00200 0.67390 0.13870 0.02432 O 2
Wat3 0.56530 0.94810 0.18810 0.06763 O 2
N1 0.30200 0.28500 0.87980 0.02989 N 0
N2 0.72160 0.29890 0.16660 0.03432 N 0
C 0.94760 0.01920 0.05640 0.01608 C 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
;
2023-05-10T18:58:08+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 0010138
