#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009976.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_9009976
loop_
_publ_author_name
'Guha, R.'
'Nag, D. K.'
'Iyengar, S. V. P.'
_publ_section_title
;
 Structure of an amphibole from Simlipal granite, India
 Locality: Simlipal granite, India
;
_journal_name_full               'Indian Minerals'
_journal_page_first              32
_journal_page_last               41
_journal_volume                  41
_journal_year                    1987
_chemical_formula_sum            'Ca2 Fe5 Na O24 Si8'
_chemical_name_mineral           Ferrohornblende
_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                 105.05
_cell_angle_gamma                90
_cell_length_a                   9.984
_cell_length_b                   18.223
_cell_length_c                   5.327
_cell_volume                     935.943
_exptl_crystal_density_diffrn    3.517
_[local]_cod_chemical_formula_sum_orig 'Na Ca2 Fe5 Si8 O24'
_cod_database_code               9009976
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_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
NaA 0.05453 0.06561 0.07892 0.00000 0.01829 0.00000
Ca4 0.01304 0.00050 0.01318 0.00000 0.00902 0.00000
Fe1 0.00876 0.00421 0.00674 0.00000 0.00568 0.00000
Fe2 0.00862 0.00336 0.01133 0.00000 0.00596 0.00000
Fe3 0.00805 0.00538 0.00662 0.00000 0.00121 0.00000
Si1 0.00772 0.00421 0.01067 0.00018 0.00447 0.00095
Si2 0.00603 0.00370 0.00774 0.00036 0.00515 0.00024
O1 0.03198 0.01480 0.02578 0.00187 0.00952 0.00000
O2 0.03179 0.01110 0.02937 0.00053 0.00889 0.00000
O3 0.03485 0.01548 0.02911 0.00000 0.01196 0.00000
O4 0.03527 0.01649 0.02468 0.00187 0.01666 0.00223
O5 0.02793 0.01766 0.02616 0.00151 0.00917 0.00076
O6 0.03136 0.01178 0.03372 0.00062 0.01201 0.00190
O7 0.03080 0.01026 0.03880 0.00000 0.01616 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
NaA 0.00000 0.50000 0.00000
Ca4 0.00000 0.28067 0.50000
Fe1 0.00000 0.09039 0.50000
Fe2 0.00000 0.17932 0.00000
Fe3 0.00000 0.00000 0.00000
Si1 0.27843 0.08576 0.30085
Si2 0.29057 0.17211 0.81134
O1 0.10926 0.09127 0.21465
O2 0.12452 0.17646 0.73269
O3 0.11370 0.00000 0.71462
O4 0.36681 0.24796 0.79095
O5 0.34650 0.13767 0.09989
O6 0.34057 0.11872 0.59910
O7 0.33094 0.00000 0.28852