#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001241.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_9001241
loop_
_publ_author_name
'Makino, K.'
'Tomita, K.'
_publ_section_title
;
 Cation distribution in the octahedral sites of hornblendes
 sample E-P from Einstodingen, Antarctica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1097
_journal_page_last               1105
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al2.04 Ca1.99 Fe0.9 H2 Mg4.1 Na1.89 O24 Si5.96'
_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                 105.42
_cell_angle_gamma                90
_cell_length_a                   9.900
_cell_length_b                   17.95
_cell_length_c                   5.311
_cell_volume                     909.817
_database_code_amcsd             0001268
_exptl_crystal_density_diffrn    3.218
_cod_original_formula_sum
'(Si5.96 Al2.04) (Mg4.1 Fe.9) Ca1.99 Na1.89 O24 H2'
_cod_database_code               9001241
loop_
_space_group_symop_operation_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 0.27760 0.08630 0.30490 0.50000 0.00557
Al1 0.27760 0.08630 0.30490 0.50000 0.00557
Si2 0.29610 0.17410 0.81620 0.99000 0.00595
Al2 0.29610 0.17410 0.81620 0.01000 0.00595
Mg1 0.00000 0.09030 0.50000 0.82200 0.01165
Fe1 0.00000 0.09030 0.50000 0.17800 0.01165
Mg2 0.00000 0.17680 0.00000 0.83800 0.00798
Fe2 0.00000 0.17680 0.00000 0.16200 0.00798
Mg3 0.00000 0.00000 0.00000 0.78000 0.01102
Fe3 0.00000 0.00000 0.00000 0.22000 0.01102
Ca4 0.00000 0.28090 0.50000 0.99500 0.00849
Na4 0.00000 0.28090 0.50000 0.00500 0.00849
NaAm 0.02030 0.50000 0.04260 0.94000 0.02191
O1 0.10450 0.09020 0.21480 1.00000 0.01051
O2 0.12040 0.17500 0.73750 1.00000 0.01039
O-H3 0.11230 0.00000 0.71510 1.00000 0.00963
O4 0.36870 0.25060 0.79340 1.00000 0.01102
O5 0.34910 0.13980 0.11290 1.00000 0.01089
O6 0.34180 0.11860 0.61080 1.00000 0.01165
O7 0.33440 0.00000 0.28800 1.00000 0.01520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001268