#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010768.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_9010768
loop_
_publ_author_name
'Keller, P.'
'Hatert, F.'
'Lissner, F.'
'Schleid, T.'
'Fransolet, A. M.'
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of Na(NaMn)7Mn22(PO4)18*0.5H2O,
 a new compund of fillowite structure type
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              765
_journal_page_last               774
_journal_paper_doi               10.1127/0935-1221/2006/0018-0765
_journal_volume                  18
_journal_year                    2006
_chemical_formula_structural     Na(NaMn)7Mn22(PO4)18*0.5H2O
_chemical_formula_sum            'H6 Mn23.52 Na5.81 O72.48 P18'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.2741
_cell_length_b                   15.2741
_cell_length_c                   43.334
_cell_volume                     8755.293
_database_code_amcsd             0007182
_exptl_crystal_density_diffrn    3.583
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mn23.52 Na5.81 P18 O72.48 H6'
_cod_database_code               9010768
_amcsd_formula_title             Na(NaMn)7Mn22(PO4)18*0.5H2O
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Mn1 0.00000 0.00000 0.00000 1.00000 0.02560 Mn 0
Mn2 0.00000 0.00000 0.50000 1.00000 0.01620 Mn 0
Mn3 0.00000 0.00000 0.10018 1.00000 0.01790 Mn 0
Mn4 0.00000 0.00000 0.32434 1.00000 0.01580 Mn 0
Mn5 0.00000 0.00000 0.39899 1.00000 0.01720 Mn 0
Mn6 0.42812 0.24537 0.05085 1.00000 0.02100 Mn 0
Mn7 0.11219 0.57486 0.03720 1.00000 0.02060 Mn 0
Mn8 0.00445 0.32554 0.08186 1.00000 0.01770 Mn 0
Mn9 0.26385 0.32804 0.08524 1.00000 0.01950 Mn 0
Mn10 0.57335 0.08199 0.12377 1.00000 0.02380 Mn 0
Mn11 0.22349 0.10704 0.13345 1.00000 0.02090 Mn 0
Na12 0.27580 0.30100 0.00030 0.58000 0.03070 Na 0
Mn12 0.25020 0.27380 0.00287 0.42000 0.03070 Mn 0
Na13 0.00000 0.00000 0.17489 0.28000 0.02100 Na 0
Mn13 0.00000 0.00000 0.17489 0.05000 0.02100 Mn 0
Na21 0.00000 0.00000 0.24893 1.00000 0.03130 Na 0
Na31 0.08290 0.42960 0.16468 0.93000 0.03610 Na 0
Mn31 0.08290 0.42960 0.16468 0.07000 0.03610 Mn 0
P1 0.19002 0.43219 0.02818 1.00000 0.01710 P 0
P2 0.53382 0.11384 0.03978 1.00000 0.01760 P 0
P3 0.54159 0.09200 0.19919 1.00000 0.01710 P 0
P4 0.21748 0.12237 0.20971 1.00000 0.01730 P 0
P5 0.22252 0.46132 0.22164 1.00000 0.01530 P 0
P6 0.46731 0.22037 0.27971 1.00000 0.01890 P 0
O1 0.15370 0.38010 -0.00295 1.00000 0.03710 O 0
O2 0.26070 0.54840 0.02560 1.00000 0.02880 O 0
O3 0.25160 0.39030 0.04380 1.00000 0.03580 O 0
O4 0.09880 0.41790 0.04655 1.00000 0.02490 O 0
O5 0.46090 0.12710 0.06093 1.00000 0.02190 O 0
O6 0.55620 0.03300 0.05233 1.00000 0.02360 O 0
O7 0.63710 0.21420 0.03960 1.00000 0.02420 O 0
O8 0.48870 0.08960 0.00756 1.00000 0.03150 O 0
O9 0.53910 0.03150 0.17090 1.00000 0.02720 O 0
O10 0.62650 0.20380 0.19680 1.00000 0.02060 O 0
O11 0.43950 0.08970 0.20210 1.00000 0.02230 O 0
O12 0.55190 0.04220 0.22887 1.00000 0.02190 O 0
O13 0.23460 0.07960 0.18002 1.00000 0.03090 O 0
O14 0.12330 0.13340 0.20714 1.00000 0.02600 O 0
O15 0.89020 0.24270 0.11622 1.00000 0.02210 O 0
O16 0.19960 0.04300 0.23475 1.00000 0.02540 O 0
O17 0.26730 0.52800 0.19369 1.00000 0.02720 O 0
O18 0.10450 0.39930 0.21904 1.00000 0.02050 O 0
O19 0.25420 0.37950 0.22192 1.00000 0.02120 O 0
O20 0.24860 0.52090 0.25210 1.00000 0.02290 O 0
O21 0.52120 0.25380 0.24860 1.00000 0.03310 O 0
O22 0.38330 0.10710 0.27509 1.00000 0.02430 O 0
O23 0.41320 0.27990 0.28690 1.00000 0.03250 O 0
O24 0.53300 0.22370 0.30610 1.00000 0.04700 O 0
Wat25 0.58500 0.12900 0.31400 0.16000 0.01700 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:23:05+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 0007182
