#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000825.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_9000825
loop_
_publ_author_name
'Araki, T.'
'Moore, P. B.'
_publ_section_title
;
 Fillowite, Na2Ca(Mn,Fe)7(PO4)6: Its crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              827
_journal_page_last               842
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Ca4.66 Fe8.02 Mn35.6 Na11.72 O144 P36'
_chemical_name_mineral           Fillowite
_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            3
_cell_length_a                   15.282
_cell_length_b                   15.282
_cell_length_c                   43.507
_cell_volume                     8799.341
_database_code_amcsd             0000842
_exptl_crystal_density_diffrn    3.555
_cod_original_cell_volume        8799.340
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mn35.6 Ca4.66 Fe8.02 Na11.72 P36 O144'
_cod_database_code               9000825
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
Mn1 0.00000 0.00000 0.00000 0.62000
Ca1_1 0.00000 0.00000 0.00000 0.38000
Mn2 0.00000 0.00000 0.50000 1.00000
Fe3 0.00000 0.00000 0.10083 1.00000
Fe4 0.00000 0.00000 0.32463 1.00000
Mn5 0.00000 0.00000 0.39880 1.00000
Mn6 0.42839 0.24706 0.05159 1.00000
Mn7 0.11125 0.57169 0.03778 1.00000
Mn8 0.00343 0.32387 0.08210 0.33000
Fe8 0.00343 0.32387 0.08210 0.67000
Mn9 0.26360 0.33025 0.08576 1.00000
Mn10 0.57395 0.08154 0.12440 1.00000
Mn11 0.22241 0.10811 0.13377 1.00000
Na1 0.00000 0.00000 0.17485 0.91000
Ca1_2 0.00000 0.00000 0.17485 0.09000
Na2 0.00000 0.00000 0.24871 0.90000
Ca2 0.00000 0.00000 0.24871 0.10000
Na3 0.07920 0.42728 0.16515 1.00000
Ca4 0.26607 0.29074 0.00104 0.65000
Na4 0.26607 0.29074 0.00104 0.35000
P1 0.19099 0.43418 0.02780 1.00000
P2 0.53388 0.11487 0.03893 1.00000
P3 0.54217 0.09121 0.19936 1.00000
P4 0.21794 0.12273 0.20976 1.00000
P5 0.22502 0.46060 0.22200 1.00000
P6 0.46755 0.21656 0.27903 1.00000
O1 0.16384 0.38196 -0.00371 1.00000
O2 0.25347 0.55116 0.02559 1.00000
O3 0.25597 0.39869 0.04487 1.00000
O4 0.09274 0.41058 0.04415 1.00000
O5 0.46016 0.12678 0.06001 1.00000
O6 0.55695 0.03458 0.05085 1.00000
O7 0.63683 0.21482 0.03920 1.00000
O8 0.48812 0.09088 0.00646 1.00000
O9 0.54102 0.03154 0.17097 1.00000
O10 0.62717 0.20328 0.19749 1.00000
O11 0.43952 0.08876 0.20189 1.00000
O12 0.55031 0.04003 0.22916 1.00000
O13 0.23250 0.07960 0.17998 1.00000
O14 0.12532 0.13521 0.20748 1.00000
O15 -0.11095 0.23987 0.11603 1.00000
O16 0.19863 0.04226 0.23476 1.00000
O17 0.27073 0.52738 0.19431 1.00000
O18 0.10715 0.40130 0.21959 1.00000
O19 0.25370 0.37674 0.22244 1.00000
O20 0.25286 0.51960 0.25266 1.00000
O21 0.52428 0.24646 0.24824 1.00000
O22 0.38217 0.10219 0.27484 1.00000
O23 0.41433 0.27752 0.28429 1.00000
O24 0.53077 0.22013 0.30646 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:05+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca1'  converted to 'Ca1_1'
duplicated label 'Ca1' at index 14 converted to 'Ca1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000842
