#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009484.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_9009484
loop_
_publ_author_name
'Makino, K.'
'Tomita, K.'
'Suwa, K.'
_publ_section_title
;
 Effect of chlorine on the crystal structure of a chlorine-rich hastingsite
 Locality: West Ongul, East Antarctica
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              677
_journal_page_last               685
_journal_volume                  57
_journal_year                    1993
_chemical_formula_sum
'Al2.4 Ca1.992 Cl0.9 Fe3.771 H1.1 K0.685 Mg1.229 Na0.255 O23.1 Si5.6'
_chemical_name_mineral           Hastingsite
_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                 104.87
_cell_angle_gamma                90
_cell_length_a                   9.962
_cell_length_b                   18.283
_cell_length_c                   5.372
_cell_volume                     945.663
_exptl_crystal_density_diffrn    3.433
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11640'
_[local]_cod_chemical_formula_sum_orig
'K.685 Na.255 Ca1.992 (Fe3.771 Mg1.229) Al2.4 Si5.6 O23.1 Cl.9 H1.1'
_cod_original_cell_volume        945.664
_cod_database_code               9009484
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
KA 0.50000 0.00000 0.00000 0.68500 0.05509
NaA 0.50000 0.00000 0.00000 0.24700 0.05509
Ca4 0.00000 0.28100 0.50000 0.99600 0.01153
Na4 0.00000 0.28100 0.50000 0.00400 0.01153
Fe1 0.00000 0.09450 0.50000 0.81900 0.01102
Mg1 0.00000 0.09450 0.50000 0.18100 0.01102
Mg2 0.00000 0.17890 0.00000 0.40500 0.00760
Fe2 0.00000 0.17890 0.00000 0.59500 0.00760
Fe3 0.00000 0.00000 0.00000 0.94300 0.01039
Mg3 0.00000 0.00000 0.00000 0.05700 0.01039
AlT1 0.27810 0.08590 0.30130 0.60000 0.00659
SiT1 0.27810 0.08590 0.30130 0.40000 0.00659
SiT2 0.29130 0.17320 0.81160 1.00000 0.00722
O1 0.10400 0.09120 0.21420 1.00000 0.01001
O2 0.12160 0.17770 0.73500 1.00000 0.01039
O-H3A 0.11530 0.00000 0.70640 0.55000 0.00925
Cl3B 0.16390 0.00000 0.73680 0.45000 0.00861
O4 0.36920 0.24970 0.79510 1.00000 0.01089
O5 0.34760 0.13650 0.10080 1.00000 0.01153
O6 0.34270 0.12240 0.59830 1.00000 0.01216
O7 0.33330 0.00000 0.29900 1.00000 0.01608
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
KA 0.06073 0.04267 0.08701 0.00000 0.06468 0.00000
NaA 0.06073 0.04267 0.08701 0.00000 0.06468 0.00000
Ca4 0.01254 0.00948 0.01485 0.00000 0.00778 0.00000
Na4 0.01254 0.00948 0.01485 0.00000 0.00778 0.00000
Fe1 0.00996 0.01473 0.00930 0.00000 0.00393 0.00000
Mg1 0.00996 0.01473 0.00930 0.00000 0.00393 0.00000
Mg2 0.00709 0.00745 0.00854 0.00000 0.00256 0.00000
Fe2 0.00709 0.00745 0.00854 0.00000 0.00256 0.00000
Fe3 0.01066 0.00762 0.01202 0.00000 0.00144 0.00000
Mg3 0.01066 0.00762 0.01202 0.00000 0.00144 0.00000
AlT1 0.00549 0.00660 0.00755 -0.00054 0.00160 -0.00005
SiT1 0.00549 0.00660 0.00755 -0.00054 0.00160 -0.00005
SiT2 0.00625 0.00745 0.00829 -0.00027 0.00258 0.00019
O1 0.00761 0.01287 0.00974 -0.00080 0.00263 -0.00053
O2 0.00667 0.01355 0.01076 0.00062 0.00192 0.00000
OH3A 0.01076 0.00881 0.00814 0.00000 0.00210 0.00000
Cl3B 0.00564 0.01016 0.01001 0.00000 0.00175 0.00000
O4 0.01160 0.00914 0.01327 -0.00143 0.00582 -0.00058
O5 0.00798 0.01270 0.01317 0.00027 0.00144 0.00375
O6 0.00874 0.01236 0.01601 0.00089 0.00393 0.00000
O7 0.01127 0.01693 0.02202 0.00000 0.00770 0.00000