#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001780.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_9001780
loop_
_publ_author_name
'Yang, H.'
'Evans, B. W.'
_publ_section_title
;
 X-ray structure refinements of tremolite at 140 and 295 K: Crystal chemistry and
 petrologic implications
 T = 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1117
_journal_page_last               1125
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Ca2 H2 Mg5 O24 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                 104.782
_cell_angle_gamma                90
_cell_length_a                   9.8356
_cell_length_b                   18.0557
_cell_length_c                   5.2785
_cell_volume                     906.377
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.977
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1835'
_[local]_cod_chemical_formula_sum_orig 'Mg5 Ca2 Si8 O24 H2'
_cod_database_code               9001780
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
Mg1 0.00000 0.08769 0.50000 1.00000 ?
Mg2 0.00000 0.17653 0.00000 1.00000 ?
Mg3 0.00000 0.00000 0.00000 1.00000 ?
Ca4 0.00000 0.27812 0.50000 0.50000 ?
Ca4* 0.00000 0.26120 0.50000 0.50000 0.03420
Si1 0.28006 0.08408 0.29689 1.00000 ?
Si2 0.28825 0.17112 0.80447 1.00000 ?
O1 0.11186 0.08605 0.21749 1.00000 ?
O2 0.11871 0.17120 0.72414 1.00000 ?
O3 0.11036 0.00000 0.71619 1.00000 ?
O4 0.36531 0.24781 0.79313 1.00000 ?
O5 0.34592 0.13402 0.09930 1.00000 ?
O6 0.34355 0.11863 0.58847 1.00000 ?
O7 0.33662 0.00000 0.29264 1.00000 ?
H 0.20637 0.00000 0.77111 1.00000 0.02913
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
Mg1 0.00637 0.00595 0.00603 0.00000 0.00211 0.00000
Mg2 0.00586 0.00611 0.00629 0.00000 0.00165 0.00000
Mg3 0.00619 0.00578 0.00607 0.00000 0.00184 0.00000
Ca4 0.00999 0.00661 0.01044 0.00000 0.00637 0.00000
Si1 0.00463 0.00545 0.00487 -0.00043 0.00125 -0.00033
Si2 0.00463 0.00611 0.00476 -0.00061 0.00128 -0.00014
O1 0.00586 0.00727 0.00660 0.00035 0.00160 -0.00047
O2 0.00527 0.00925 0.00652 -0.00078 0.00157 0.00028
O3 0.00660 0.00842 0.00963 0.00000 0.00231 0.00000
O4 0.00916 0.00710 0.00920 -0.00278 0.00347 -0.00107
O5 0.00674 0.00958 0.00788 -0.00070 0.00180 0.00257
O6 0.00724 0.00974 0.00715 0.00035 0.00177 -0.00257
O7 0.00903 0.00595 0.01238 0.00000 0.00305 0.00000