#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010592.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_9010592
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Martin, R. F.'
_publ_section_title
;
 Short-range order in amphiboles from the Bear Lake diggings, Ontario
 Locality: Bear Lake diggings, Bancroft area of Ontario, Canada
 Sample: 757
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1171
_journal_page_last               1179
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum
'Al0.03 Ca1.63 F0.58 Fe0.25 H3.42 Mg4.7 Mn0.02 Na1.18 O23.42 Si8'
_chemical_name_mineral           Tremolite
_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                 104.66
_cell_angle_gamma                90
_cell_length_a                   9.868
_cell_length_b                   18.033
_cell_length_c                   5.273
_cell_volume                     907.781
_exptl_crystal_density_diffrn    3.060
_[local]_cod_chemical_formula_sum_orig
'Na1.18 Mg4.7 Fe.25 Mn.02 Al.03 Ca1.63 Si8 O23.42 F.58 H3.42'
_cod_database_code               9010592
_amcsd_database_code             AMCSD#0006073
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
NaAm 0.04017 0.03295 0.03111 0.00000 0.01998 0.00000
MgM1 0.00739 0.00494 0.00448 0.00000 0.00222 0.00000
Fe2+M1 0.00739 0.00494 0.00448 0.00000 0.00222 0.00000
MgM2 0.00600 0.00494 0.00488 0.00000 0.00148 0.00000
Fe2+M2 0.00600 0.00494 0.00488 0.00000 0.00148 0.00000
Mn2+M2 0.00600 0.00494 0.00488 0.00000 0.00148 0.00000
MgM3 0.00785 0.00659 0.00461 0.00000 0.00099 0.00000
Fe2+M3 0.00785 0.00659 0.00461 0.00000 0.00099 0.00000
AlM3 0.00785 0.00659 0.00461 0.00000 0.00099 0.00000
CaM4 0.01154 0.00659 0.01028 0.00000 0.00715 0.00000
NaM4 0.01154 0.00659 0.01028 0.00000 0.00715 0.00000
SiT1 0.00554 0.00494 0.00396 0.00000 0.00099 -0.00047
SiT2 0.00600 0.00494 0.00396 -0.00087 0.00148 0.00000
O1 0.00554 0.00659 0.00580 0.00000 0.00123 -0.00047
O2 0.00739 0.00824 0.00567 -0.00087 0.00247 -0.00047
F3 0.01062 0.00824 0.00870 0.00000 0.00173 0.00000
OH3 0.01062 0.00824 0.00870 0.00000 0.00173 0.00000
O4 0.01200 0.00659 0.00712 -0.00349 0.00321 -0.00093
O5 0.00739 0.00988 0.00633 -0.00087 0.00148 0.00280
O6 0.00831 0.00824 0.00672 0.00087 0.00148 -0.00280
O7 0.01062 0.00494 0.01305 0.00000 0.00271 0.00000
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
NaAm 0.03610 0.50000 0.08280 0.40500 ?
MgM1 0.00000 0.08819 0.50000 0.96500 ?
Fe2+M1 0.00000 0.08819 0.50000 0.03500 ?
MgM2 0.00000 0.17786 0.00000 0.91500 ?
Fe2+M2 0.00000 0.17786 0.00000 0.07500 ?
Mn2+M2 0.00000 0.17786 0.00000 0.01000 ?
MgM3 0.00000 0.00000 0.00000 0.94000 ?
Fe2+M3 0.00000 0.00000 0.00000 0.03000 ?
AlM3 0.00000 0.00000 0.00000 0.03000 ?
CaM4 0.00000 0.27767 0.50000 0.81500 ?
NaM4 0.00000 0.27767 0.50000 0.18500 ?
SiT1 0.27939 0.08429 0.29682 1.00000 ?
SiT2 0.28757 0.17119 0.80386 1.00000 ?
O1 0.11174 0.08580 0.21765 1.00000 ?
O2 0.11886 0.17044 0.72518 1.00000 ?
F3 0.10801 0.00000 0.71486 0.29000 ?
O-H3 0.10801 0.00000 0.71486 0.71000 ?
O4 0.36382 0.24797 0.79421 1.00000 ?
O5 0.34598 0.13269 0.09692 1.00000 ?
O6 0.34304 0.11829 0.58939 1.00000 ?
O7 0.33680 0.00000 0.29379 1.00000 ?
H 0.19500 0.00000 0.77500 1.00000 0.00507