#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014481.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_9014481
loop_
_publ_author_name
'Callegari, A. M.'
'Boiocchi, M.'
'Bellatreccia, F.'
'Caprilli, E.'
'Medenbach, O.'
'Cavallo, A.'
_publ_section_title
;
 Capranicaite, (K,_)(Ca,Na)Al4B4Si2O18: a new inosilicate from Capranica,
 Italy, with a peculiar topology of the periodic single chain [Si2O6]
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              33
_journal_page_last               43
_journal_paper_doi               10.1180/minmag.2011.075.1.33
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Vico volcanic complex, Capranica, Viterbo Province, Latium, Italy'
_chemical_formula_sum            'Al4 B4 Ca1.21 Cs0.07 K0.72 Na0.79 O18 Si2'
_chemical_name_mineral           Capranicaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.245
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8507
_cell_length_b                   16.6156
_cell_length_c                   20.5445
_cell_volume                     1655.816
_database_code_amcsd             0018373
_exptl_crystal_density_diffrn    2.405
_cod_original_formula_sum        'Si2 Al4 B4 (Ca1.21 Na.79) K.72 Cs.07 O18'
_cod_database_code               9014481
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+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
Si1 0.80240 0.85700 0.24960 1.00000 0.01600 Si 0
Si2 0.19800 0.46930 0.25060 1.00000 0.01510 Si 0
Al1 0.25170 0.53570 0.39470 1.00000 0.00990 Al 0
Al2 0.24830 0.53570 0.10580 1.00000 0.00990 Al 0
Al3 0.75440 0.79450 0.10440 1.00000 0.01070 Al 0
Al4 0.74560 0.79510 0.39540 1.00000 0.01060 Al 0
B1 0.25420 0.70720 0.08090 1.00000 0.01550 B 0
B2 0.24570 0.70740 0.41860 1.00000 0.01660 B 0
B3 0.74890 0.45820 0.42950 1.00000 0.01050 B 0
B4 -0.24960 0.45840 0.07030 1.00000 0.01160 B 0
CaM1 0.73770 0.62890 0.00370 0.60000 0.01380 Ca 0
NaM1 0.73770 0.62890 0.00370 0.40000 0.01380 Na 0
CaM2 0.23950 0.37060 0.50380 0.61000 0.01340 Ca 0
NaM2 0.23950 0.37060 0.50380 0.39000 0.01340 Na 0
KA 0.71250 0.63370 0.25000 0.72000 0.06000 K 0
CsA 0.71250 0.63370 0.25000 0.07000 0.06000 Cs 0
O1 0.61930 0.93870 0.24840 1.00000 0.03040 O 0
O2 0.11960 0.88830 0.24960 1.00000 0.03090 O 0
O3 0.74740 0.80150 0.18730 1.00000 0.02850 O 0
O4 0.74590 0.80330 0.31260 1.00000 0.02900 O 0
O5 0.24900 0.52500 0.18830 1.00000 0.02840 O 0
O6 0.25700 0.52560 0.31210 1.00000 0.02890 O 0
O7 0.52770 0.71730 0.42120 1.00000 0.01660 O 0
O8 0.42650 0.77270 0.07240 1.00000 0.01640 O 0
O9 0.97240 0.71730 0.07740 1.00000 0.01690 O 0
O10 0.07300 0.77290 0.42730 1.00000 0.01720 O 0
O11 0.03140 0.46560 0.43120 1.00000 0.01440 O 0
O12 -0.08360 0.52500 0.07270 1.00000 0.01540 O 0
O13 0.46900 0.46600 0.06900 1.00000 0.01550 O 0
O14 0.58440 0.52510 0.42750 1.00000 0.01600 O 0
O15 0.63460 0.88300 0.43460 1.00000 0.01690 O 0
O16 0.86660 0.88300 0.06620 1.00000 0.01620 O 0
O17 0.13320 0.63110 0.41790 1.00000 0.01720 O 0
O18 0.36800 0.63130 0.08360 1.00000 0.01800 O 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:24:41+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 0018373
