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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/9/00/12/9001242.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_9001242
loop_
_publ_author_name
'Makino, K.'
'Tomita, K.'
_publ_section_title
;
 Cation distribution in the octahedral sites of hornblendes
 sample O-H from Obira, Japan
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1097
_journal_page_last               1105
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al1.68 Ca2 Fe4.45 H2 Mg0.55 Na3.96 O24 Si6.32'
_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                 104.97
_cell_angle_gamma                90
_cell_length_a                   9.967
_cell_length_b                   18.269
_cell_length_c                   5.347
_cell_volume                     940.576
_exptl_crystal_density_diffrn    3.679
_cod_original_formula_sum
'Si6.32 Al1.68 (Mg.55 Fe4.45) Ca2 Na3.96 O24 H2'
_cod_database_code               9001242
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 0.27740 0.08460 0.29580 0.58000 0.00570
Al1 0.27740 0.08460 0.29580 0.42000 0.00570
Si2 0.29150 0.17170 0.80890 1.00000 0.00659
Mg1 0.00000 0.09150 0.50000 0.06000 0.00671
Fe1 0.00000 0.09150 0.50000 0.94000 0.00671
Mg2 0.00000 0.17870 0.00000 0.15000 0.00469
Fe2 0.00000 0.17870 0.00000 0.85000 0.00469
Mg3 0.00000 0.00000 0.00000 0.13000 0.00481
Fe3 0.00000 0.00000 0.00000 0.87000 0.00481
Ca4 0.00000 0.28060 0.50000 1.00000 0.01153
NaAm 0.03650 0.50000 0.04720 0.99000 0.02204
NaA2 0.00000 0.47560 0.00000 0.99000 0.02444
O1 0.10480 0.08960 0.21160 1.00000 0.00697
O2 0.12270 0.17630 0.72970 1.00000 0.00963
O-H3 0.12350 0.00000 0.71400 1.00000 0.01444
O4 0.36610 0.24780 0.78930 1.00000 0.01317
O5 0.34420 0.13630 0.09910 1.00000 0.01330
O6 0.33970 0.11980 0.59200 1.00000 0.01203
O7 0.32990 0.00000 0.29280 1.00000 0.01393