#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010733.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_9010733
loop_
_publ_author_name
'Camara, F.'
'Bellatreccia, F.'
'Della Ventura, G.'
'Mottana, A.'
_publ_section_title
;
 Farneseite, a new mineral of the cancrinite - sodalite group
 with a 14-layer stacking sequence: occurence and crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              839
_journal_page_last               846
_journal_paper_doi               10.1127/0935-1221/2005/0017-0839
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source
'Latera Caldera, Farnese, Viterbo Province, Italy'
_chemical_formula_sum
'Al21 Ca4.26 Cl0.24 F0.078 H10 K4.59 Na17.826 O111.512 S5.366 Si21'
_chemical_name_mineral           Farneseite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.8784
_cell_length_b                   12.8784
_cell_length_c                   37.0078
_cell_volume                     5315.544
_database_code_amcsd             0007136
_exptl_crystal_density_diffrn    2.432
_cod_original_formula_sum
'Na17.826 Ca4.26 K4.59 Al21 Si21 S5.366 O111.512 Cl.24 F.078 H10'
_cod_database_code               9010733
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-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
Na1A 0.50540 0.00700 0.39270 0.46700 0.01400 Na 0
Ca1A 0.50540 0.00700 0.39270 0.22000 0.01400 Ca 0
Na1B 0.52400 0.04700 0.38870 0.15800 0.03000 Na 0
Ca1B 0.52400 0.04700 0.38870 0.07400 0.03000 Ca 0
Na1C 0.47600 -0.05800 0.40150 0.05500 0.03900 Na 0
Ca1C 0.47600 -0.05800 0.40150 0.02600 0.03900 Ca 0
Na2A 0.33333 0.66667 0.30360 0.12300 0.10400 Na 0
Ca2A 0.33333 0.66667 0.30360 0.07000 0.10400 Ca 0
Na2B 0.33333 0.66667 0.34790 0.23000 0.05000 Na 0
Ca2B 0.33333 0.66667 0.34790 0.13000 0.05000 Ca 0
Na3A 0.68000 -0.16050 0.46490 0.41000 0.03800 Na 0
Ca3A 0.68000 -0.16050 0.46490 0.02300 0.03800 Ca 0
Na3B 0.59700 -0.20440 0.45430 0.21300 0.04300 Na 0
Ca3B 0.59700 -0.20440 0.45430 0.01200 0.04300 Ca 0
Na3C 0.73600 -0.13180 0.47180 0.32400 0.03600 Na 0
Ca3C 0.73600 -0.13180 0.47180 0.01800 0.03600 Ca 0
Na4A 0.00000 0.00000 0.38320 0.10500 0.02900 Na 0
Na4B 0.00000 0.00000 0.41440 0.80500 0.05700 Na 0
Na5A 0.00000 0.00000 0.25000 0.07800 0.01100 Na 0
Ca5A 0.00000 0.00000 0.25000 0.07600 0.01100 Ca 0
Na5B 0.00000 0.00000 0.26520 0.15100 0.03800 Na 0
Ca5B 0.00000 0.00000 0.26520 0.14700 0.03800 Ca 0
Na6 0.51430 0.02270 0.25000 0.94000 0.03500 Na 0
Ca6 0.51430 0.02270 0.25000 0.06000 0.03500 Ca 0
K 0.43720 0.21900 0.31800 0.76500 0.03500 K 0
NaK 0.43720 0.21900 0.31800 0.21200 0.03500 Na 0
CaK 0.43720 0.21900 0.31800 0.02300 0.03500 Ca 0
Ca 0.66667 0.33333 0.47980 0.46700 0.03100 Ca 0
Na 0.66667 0.33333 0.47980 0.53300 0.03100 Na 0
Al1 0.66920 0.08280 0.46590 1.00000 0.01600 Al 0
Al2 0.25240 0.00280 0.39220 1.00000 0.01400 Al 0
Al3 0.58970 -0.08680 0.32130 1.00000 0.01100 Al 0
Al4 0.25230 -0.00510 0.25000 1.00000 0.01000 Al 0
Si1 0.33710 -0.08130 0.32130 1.00000 0.01100 Si 0
Si2 0.75050 -0.00150 0.39340 1.00000 0.01300 Si 0
Si3 0.41510 0.08320 0.46490 1.00000 0.01400 Si 0
Si4 0.25240 0.25070 0.25000 1.00000 0.01000 Si 0
S1 0.00000 0.00000 0.50000 1.00000 0.05500 S 0
S2 0.66667 0.33333 0.37940 1.00000 0.03400 S 0
S3 0.66667 0.33333 0.25000 1.00000 0.03400 S 0
S4 0.33333 0.66667 0.42470 0.13400 0.05000 S 0
O1 0.32400 -0.01340 0.35610 1.00000 0.04400 O 0
O2 0.68470 0.01870 0.42680 1.00000 0.04900 O 0
O3 0.78390 0.22690 0.47340 1.00000 0.04200 O 0
O4 0.23870 -0.22180 0.32030 1.00000 0.02700 O 0
O5 0.46620 -0.07020 0.32510 1.00000 0.05000 O 0
O6 0.54170 0.09020 0.46200 1.00000 0.04400 O 0
O7 0.66570 -0.01890 0.36030 1.00000 0.04800 O 0
O8 0.66680 0.00020 0.50250 1.00000 0.04200 O 0
O9 0.34770 0.03160 0.42820 1.00000 0.04100 O 0
O10 0.33410 -0.01320 0.28620 1.00000 0.03900 O 0
O11 0.78410 -0.10150 0.25000 1.00000 0.02400 O 0
O12 0.26110 0.13240 0.25000 1.00000 0.04800 O 0
O13 0.22090 0.11570 0.38730 1.00000 0.06200 O 0
O14 0.67080 -0.00680 0.28420 1.00000 0.04800 O 0
O15 0.75730 -0.11900 0.40300 1.00000 0.04500 O 0
O30 0.66667 0.33333 0.41960 1.00000 0.06300 O 0
O31 0.60740 0.21010 0.36650 1.00000 0.06000 O 0
O32 0.66667 0.33333 0.28350 0.50000 0.05000 O 0
O33 0.59940 0.21560 0.26610 0.50000 0.05000 O 0
O34 0.40180 -0.20330 0.40940 1.00000 0.07700 O 0
O35 0.33333 0.66667 0.46040 1.00000 0.05000 O 0
O36 0.89980 -0.00760 0.48030 1.00000 0.05000 O 0
Cl 0.31760 -0.30240 0.43060 0.04000 0.05000 Cl 0
S 0.31760 -0.30240 0.43060 0.18300 0.05000 S 0
F 0.31760 -0.30240 0.43060 0.01300 0.05000 F 0
Wat1 0.36000 -0.40700 0.25000 0.26600 0.05000 O 2
Wat2 0.00000 0.00000 0.32380 0.35700 0.05000 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
;
2023-05-18T11:41:19+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 0007136
