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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000144.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_9000144
loop_
_publ_author_name
'Papike, J. J.'
'Stephenson, N. C.'
_publ_section_title
;
 The crystal structure of mizzonite, a calcium- and carbonate-rich scapolite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1014
_journal_page_last               1027
_journal_volume                  51
_journal_year                    1966
_chemical_formula_sum
'C0.83 Al5.32 Ca2.68 Cl0.02 K0.44 Mg0.12 Na0.76 O27.09 S0.15 Si6.68'
_chemical_name_mineral           Mizzonite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.169
_cell_length_b                   12.169
_cell_length_c                   7.569
_cell_volume                     1120.852
_exptl_crystal_density_diffrn    2.741
_cod_original_formula_sum
'(Ca2.68 Na.76 K.44 Mg.12) (Si6.68 Al5.32) O27.09 (C.83 S.15 Cl.02)'
_cod_database_code               9000144
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-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
Ca 0.14280 0.21700 0.00000 0.67000 0.01431
Na 0.14280 0.21700 0.00000 0.19000 0.01431
K 0.14280 0.21700 0.00000 0.11000 0.01431
Mg 0.14280 0.21700 0.00000 0.03000 0.01431
Si1 0.33910 0.40840 0.00000 0.71000 -0.00101
Al1 0.33910 0.40840 0.00000 0.29000 -0.00101
Si2 0.33930 0.08660 0.20690 0.48000 0.00038
Al2 0.33930 0.08660 0.20690 0.52000 0.00038
O1 0.45810 0.34800 0.00000 1.00000 0.00735
O2 0.31200 0.12800 0.00000 1.00000 0.01102
O3 0.05100 0.34890 0.20810 1.00000 0.01064
O4 0.23320 0.13540 0.32630 1.00000 0.01001
C 0.00000 0.00000 0.00000 0.83000 0.02280
O-C1 0.00000 0.00000 0.00000 0.83000 0.02280
O-C2 0.00000 0.00000 0.00000 0.83000 0.02280
O-C3 0.00000 0.00000 0.00000 0.83000 0.02280
S 0.00000 0.00000 0.00000 0.15000 0.02280
O-S1 0.00000 0.00000 0.00000 0.15000 0.02280
O-S2 0.00000 0.00000 0.00000 0.15000 0.02280
O-S3 0.00000 0.00000 0.00000 0.15000 0.02280
O-S4 0.00000 0.00000 0.00000 0.15000 0.02280
Cl 0.00000 0.00000 0.00000 0.02000 0.02280