#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010542.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_9010542
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Sardone, N.'
_publ_section_title
;
 Sodium at the A site in clinoamphiboles: the effects of composition
 on patterns of order
 Sample: A12 - KP N.1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              577
_journal_page_last               593
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum
'Al2.04 Ca1.76 F0.04 Fe0.69 H1.96 K0.038 Mg3.23 Na1.204 O23.96 Si7.04'
_chemical_name_mineral           Pargasite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.28
_cell_angle_gamma                90
_cell_length_a                   9.862
_cell_length_b                   17.928
_cell_length_c                   5.295
_cell_volume                     903.093
_[local]_cod_data_source_file    05027.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'Si7.04 Al2.04 Mg3.23 Fe.69 Ca1.76 Na1.204 K.038 H1.96 O23.96 F.04'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
SiT1 0.28000 0.08590 0.30320 0.76000 0.00621
AlT1 0.28000 0.08590 0.30320 0.24000 0.00621
SiT2 0.29070 0.17370 0.81470 1.00000 0.00621
MgM1 0.00000 0.09000 0.50000 0.84000 0.00671
FeM1 0.00000 0.09000 0.50000 0.16000 0.00671
AlM2 0.00000 0.17700 0.00000 0.54000 0.00633
FeM2 0.00000 0.17700 0.00000 0.06000 0.00633
MgM2 0.00000 0.17700 0.00000 0.40000 0.00633
MgM3 0.00000 0.00000 0.00000 0.75000 0.00621
FeM3 0.00000 0.00000 0.00000 0.25000 0.00621
CaM4 0.00000 0.28030 0.50000 0.88000 0.00912
NaM4 0.00000 0.28030 0.50000 0.12000 0.00912
NaAm 0.01000 0.50000 0.01910 0.12400 0.05269
KAm 0.01000 0.50000 0.01910 0.00500 0.05269
NaA2 0.00000 0.47060 0.00000 0.35800 0.03065
KA2 0.00000 0.47060 0.00000 0.01400 0.03065
H 0.21020 0.00000 0.77050 0.98000 0.07346
O1 0.10540 0.08880 0.21420 1.00000 0.01241
O2 0.11950 0.17360 0.73650 1.00000 0.00963
O-h3 0.10800 0.00000 0.71550 0.98000 0.01115
F3 0.10800 0.00000 0.71550 0.02000 0.01115
O4 0.36720 0.25090 0.79000 1.00000 0.01077
O5 0.35100 0.14080 0.11290 1.00000 0.01153
O6 0.34300 0.11590 0.61400 1.00000 0.01267
O7 0.33960 0.00000 0.27250 1.00000 0.01406