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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015468.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_9015468
loop_
_publ_author_name
'Chukanov, N. V.'
'Zubkova, N. V.'
'Pekov, I. V.'
'Olysych, L. V.'
'Bonaccorsi, E.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Balliranoite, (Na,K)6Ca2(Si6Al6O24)Cl2(CO3), a new cancrinite-group mineral
 from Monte Somma - Vesuvio volcanic complex, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              113
_journal_page_last               119
_journal_paper_doi               10.1127/0935-1221/2010/0022-1983
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        'Monte Somma, Italy'
_chemical_formula_sum
'C0.45 Al3 Ca1.246 Cl K0.366 Na2.388 O13.95 S0.15 Si3'
_chemical_name_mineral           Balliranoite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.695
_cell_length_b                   12.695
_cell_length_c                   5.325
_cell_volume                     743.217
_database_code_amcsd             0007335
_exptl_crystal_density_diffrn    2.472
_cod_original_formula_sum
'Na2.388 Ca1.246 K.366 Si3 Al3 O13.95 Cl S.15 C.45'
_cod_database_code               9015468
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+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
NaM 0.11810 0.24240 0.27860 0.58100 0.05600
CaM 0.11810 0.24240 0.27860 0.06000 0.05600
KM 0.11810 0.24240 0.27860 0.08900 0.05600
NaM’ 0.15370 0.31360 0.27440 0.21500 0.07300
CaM’ 0.15370 0.31360 0.27440 0.02200 0.07300
KM’ 0.15370 0.31360 0.27440 0.03300 0.07300
Ca 0.66667 0.33333 0.21614 1.00000 0.02300
Si 0.32774 0.40839 0.75000 1.00000 0.00996
Al 0.06985 0.40885 0.75030 1.00000 0.01012
O(1) 0.21314 0.42747 0.71310 1.00000 0.02500
O(2) 0.09954 0.55634 0.74230 1.00000 0.01930
O(3) 0.00565 0.32843 0.02670 1.00000 0.02320
O(4) 0.31568 0.33819 0.01070 1.00000 0.02170
Cl 0.33333 0.66667 0.21760 0.58000 0.08200
Cl’ 0.31100 0.63260 0.22200 0.14000 0.06200
S 0.00000 0.00000 0.24700 0.15000 0.04160
O(S1) 0.00000 0.00000 0.95200 0.15000 0.04600
O(S2) 0.06400 0.11900 0.38700 0.15000 0.12100
C(1) 0.00000 0.00000 0.14960 0.30000 0.04800
O(C1) 0.11520 0.06060 0.14960 0.30000 0.05040
C(2) 0.00000 0.00000 0.33300 0.15000 0.01100
O(C2) 0.11520 0.05900 0.33300 0.15000 0.10600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007335