#------------------------------------------------------------------------------
#$Date: 2016-11-18 10:43:21 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544617
loop_
_publ_author_name
'Isupova, D.'
'Ida, A.'
'Kihara, K.'
'Morishita, T.'
'Bulka, G.'
_publ_section_title
;
 Asymmetric thermal vibrations of atoms and pyroelectricity in cancrinite
 : Sample at 173 K
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              29
_journal_page_last               41
_journal_volume                  105
_journal_year                    2010
_chemical_formula_sum            'C1.21 Al5.71 Ca0.95 Na6.84 O24 S0.15 Si6.3'
_chemical_name_common
'Si6.30Al5.71Ca0.95Na6.84(CO3)1.21(SO4)0.15O24 cancrinite at 173 K'
_chemical_name_mineral           'cancrinite at 173 K'
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_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_formula_units_Z            1
_cell_length_a                   12.604(3)
_cell_length_b                   12.604(3)
_cell_length_c                   5.1144(8)
_cell_volume                     703.6(3)
_cod_data_source_file            cancrinite_173K.cif
_cod_data_source_block           cancrinite_173K
_cod_original_formula_sum        'Si6.30 Al5.71 Ca0.95 Na6.84 O24 C1.21 S0.15'
_cod_database_code               1544617
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
X 1.0 0.666667 0.333333 0.1328(13) Uiso 0.023300 Na
Y 0.7980 0.1250(2) 0.2526(2) 0.2920(4) Uiso 0.015800 Na
Y 0.1580 0.1250(2) 0.2526(2) 0.2920(4) Uiso 0.015800 Ca
T1 1.0 0.32804(3) 0.41074(4) 0.750000 Uiso 0.004300 Si
T2 0.9500 0.07539(4) 0.41257(4) 0.7507(2) Uiso 0.004300 Al
T2 0.0500 0.07539(4) 0.41257(4) 0.7507(2) Uiso 0.004300 Si
O1 1.0 0.2024(2) 0.4031(2) 0.6694(7) Uiso 0.008800 O
O2 1.0 0.1151(2) 0.5642(2) 0.7239(7) Uiso 0.013200 O
O3 1.0 0.0301(2) 0.3507(2) 0.0612(5) Uiso 0.009400 O
O4 1.0 0.3147(2) 0.3586(4) 0.0444(5) Uiso 0.009900 O
Ow 0.9400 0.666667 0.333333 0.685(2) Uiso 0.138000 O
C 0.8100 0.000000 0.000000 0.775(7) Uiso 0.180000 C
Oc 0.8100 0.0581(5) 0.1169(4) 0.781(2) Uiso 0.174000 O
