#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001920.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_9001920
loop_
_publ_author_name
'Evans, B. W.'
'Yang, H.'
_publ_section_title
;
 Fe-Mg order-disorder in tremolite-actinolite-ferro-actinolite at ambient
 and high temperature
 Sample: NMNH 93728 from Greiner, Zillertal, Austria in act-talc rock
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
'Al0.122 Ca1.802 Fe0.575 H1.94 K0.014 Mg4.479 Mn0.016 Na0.124 O24 Si7.94 Ti0.002'
_chemical_name_mineral           Actinolite
_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                 104.63
_cell_angle_gamma                90
_cell_length_a                   9.834
_cell_length_b                   18.078
_cell_length_c                   5.283
_cell_volume                     908.755
_exptl_crystal_density_diffrn    3.033
_[local]_cod_chemical_formula_sum_orig
'Fe.575 Mn.016 Mg4.479 Al.122 Ti.002 Ca1.802 Na.124 Si7.94 K.014 H1.94 O24'
_cod_database_code               9001920
_amcsd_database_code             AMCSD#0001980
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
Fe1 0.00780 0.00497 0.00569 0.00000 0.00197 0.00000
Mn1 0.00780 0.00497 0.00569 0.00000 0.00197 0.00000
Mg1 0.00780 0.00497 0.00569 0.00000 0.00197 0.00000
Fe2 0.00596 0.00497 0.00635 0.00000 0.00172 0.00000
Mn2 0.00596 0.00497 0.00635 0.00000 0.00172 0.00000
Mg2 0.00596 0.00497 0.00635 0.00000 0.00172 0.00000
Al2 0.00596 0.00497 0.00635 0.00000 0.00172 0.00000
Ti2 0.00596 0.00497 0.00635 0.00000 0.00172 0.00000
Fe3 0.00642 0.00497 0.00503 0.00000 0.00172 0.00000
Mg3 0.00642 0.00497 0.00503 0.00000 0.00172 0.00000
Fe4 0.01055 0.01159 0.01138 0.00000 0.00665 0.00000
Mn4 0.01055 0.01159 0.01138 0.00000 0.00665 0.00000
Mg4 0.01055 0.01159 0.01138 0.00000 0.00665 0.00000
Ca4 0.01055 0.01159 0.01138 0.00000 0.00665 0.00000
Na4 0.01055 0.01159 0.01138 0.00000 0.00665 0.00000
Si1 0.00505 0.00331 0.00463 -0.00087 0.00123 0.00000
Al1 0.00505 0.00331 0.00463 -0.00087 0.00123 0.00000
Si2 0.00505 0.00497 0.00503 -0.00087 0.00123 0.00000
O1 0.00550 0.00662 0.00675 0.00000 0.00099 -0.00047
O2 0.00459 0.00828 0.00807 0.00000 0.00123 -0.00047
O3 0.00459 0.00828 0.01006 0.00000 0.00172 0.00000
O4 0.01101 0.00662 0.00927 -0.00349 0.00172 -0.00047
O5 0.00688 0.00828 0.00755 -0.00087 0.00148 0.00234
O6 0.00734 0.00993 0.00887 0.00000 0.00148 -0.00328
O7 0.00871 0.00331 0.01363 0.00000 0.00394 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.00000 0.08790 0.50000 0.09500
Mn1 0.00000 0.08790 0.50000 0.00200
Mg1 0.00000 0.08790 0.50000 0.90300
Fe2 0.00000 0.17700 0.00000 0.09200
Mn2 0.00000 0.17700 0.00000 0.00300
Mg2 0.00000 0.17700 0.00000 0.87300
Al2 0.00000 0.17700 0.00000 0.03100
Ti2 0.00000 0.17700 0.00000 0.00100
Fe3 0.00000 0.00000 0.00000 0.09500
Mg3 0.00000 0.00000 0.00000 0.90500
Fe4 0.00000 0.27690 0.50000 0.05300
Mn4 0.00000 0.27690 0.50000 0.00300
Mg4 0.00000 0.27690 0.50000 0.01100
Ca4 0.00000 0.27690 0.50000 0.90100
Na4 0.00000 0.27690 0.50000 0.03200
Si1 0.28050 0.08410 0.29580 0.98500
Al1 0.28050 0.08410 0.29580 0.01500
Si2 0.28900 0.17100 0.80390 1.00000
KA(m) 0.04800 0.50000 0.04900 0.00700
NaA(m) 0.04800 0.50000 0.04900 0.03000
H 0.19000 0.00000 0.76500 0.97000
O1 0.11160 0.08650 0.21630 1.00000
O2 0.11910 0.17150 0.72450 1.00000
O3 0.11000 0.00000 0.71570 1.00000
O4 0.36630 0.24770 0.79120 1.00000
O5 0.34680 0.13420 0.09870 1.00000
O6 0.34400 0.11840 0.58800 1.00000
O7 0.33670 0.00000 0.29070 1.00000