#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001240.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_9001240
loop_
_publ_author_name
'Makino, K.'
'Tomita, K.'
_publ_section_title
;
 Cation distribution in the octahedral sites of hornblendes
 sample I-P from Iratsu, Japan
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1097
_journal_page_last               1105
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al1.8 Ca1.702 Fe1.771 H2 Mg3.343 Na3.384 O24 Si6.2'
_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                 104.93
_cell_angle_gamma                90
_cell_length_a                   9.805
_cell_length_b                   17.96
_cell_length_c                   5.302
_cell_volume                     902.151
_exptl_crystal_density_diffrn    3.442
_[local]_cod_chemical_formula_sum_orig
'(Si6.2 Al1.8) Mg3.343 Fe1.771 Ca1.702 Na3.384 O24 H2'
_cod_database_code               9001240
_amcsd_database_code             AMCSD#0001266
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
Si1 0.28090 0.08580 0.30140 0.57000 0.00608
Al1 0.28090 0.08580 0.30140 0.43000 0.00608
Si2 0.29190 0.17310 0.81330 0.98000 0.00608
Al2 0.29190 0.17310 0.81330 0.02000 0.00608
Mg1 0.00000 0.08860 0.50000 0.61500 0.00988
Fe1 0.00000 0.08860 0.50000 0.38500 0.00988
Mg2 0.00000 0.17720 0.00000 0.81600 0.00621
Fe2 0.00000 0.17720 0.00000 0.18400 0.00621
Mg3 0.00000 0.00000 0.00000 0.48100 0.00785
Fe3 0.00000 0.00000 0.00000 0.51900 0.00785
Ca4 0.00000 0.27890 0.50000 0.85100 0.01013
Na4 0.00000 0.27890 0.50000 0.09200 0.01013
Fe4 0.00000 0.27890 0.50000 0.05700 0.01013
NaAm 0.04740 0.50000 0.10140 0.80000 0.03420
NaA2 0.00000 0.47740 0.00000 0.80000 0.02736
O1 0.10700 0.08960 0.21450 1.00000 0.01203
O2 0.12040 0.17420 0.73660 1.00000 0.00975
O-H3 0.11010 0.00000 0.71400 1.00000 0.01089
O4 0.36840 0.25010 0.78950 1.00000 0.01165
O5 0.35000 0.14040 0.10840 1.00000 0.01115
O6 0.34270 0.11810 0.60720 1.00000 0.01279
O7 0.33800 0.00000 0.27650 1.00000 0.01558