#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014020.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_9014020
loop_
_publ_author_name
'Comopdi, P.'
'Boffa Ballaran, T.'
'Zanazzi, P. F.'
'Capalbo, C.'
'Zanetti, A.'
'Nazzareni, S.'
_publ_section_title
;
 The effect of oxo-component on the high-pressure behavior of amphiboles
 Sample: FR12 P = 2.85 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1042
_journal_page_last               1051
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'an alkaline basalt of the Massif Central, France'
_chemical_formula_sum
'Ca1.78 Fe1.72 H2 K0.4 Mg3.404 Na0.56 O24 Si8'
_chemical_name_mineral           Kaersutite
_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                 105.80
_cell_angle_gamma                90
_cell_length_a                   9.718
_cell_length_b                   17.870
_cell_length_c                   5.259
_cell_volume                     878.776
_database_code_amcsd             0005062
_exptl_crystal_density_diffrn    3.361
_[local]_cod_chemical_formula_sum_orig
'Si8 Fe1.72 Mg3.404 Ca1.78 Na.56 K.4 O24 H2'
_cod_database_code               9014020
loop_
_space_group_symop_operation_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
SiT1 0.28750 0.08490 0.30640 1.00000 0.00910
SiT2 0.29170 0.17290 0.81130 1.00000 0.00900
FeM1 0.00000 0.07980 0.50000 0.50000 0.01090
MgM1 0.00000 0.07980 0.50000 0.50000 0.01090
MgM2 0.00000 0.17650 0.00000 0.80000 0.00610
FeM2 0.00000 0.17650 0.00000 0.20000 0.00610
MgM3 0.00000 0.00000 0.00000 0.68000 0.01070
FeM3 0.00000 0.00000 0.00000 0.32000 0.01070
CaM4 0.00000 0.27910 0.50000 0.89000 0.00970
MgM4* 0.00000 0.26100 0.50000 0.06200 ?
NaAm 0.06300 0.50000 0.11200 0.28000 0.02600
KA2 0.00000 0.49400 0.00000 0.20000 0.04000
O1 0.11060 0.08510 0.21990 1.00000 0.00600
O2 0.12000 0.17000 0.72820 1.00000 0.01100
O-H3 0.10700 0.00000 0.71600 1.00000 0.01200
O4 0.35970 0.25210 0.78220 1.00000 0.01000
O5 0.35350 0.14320 0.11690 1.00000 0.01600
O6 0.35100 0.11670 0.61410 1.00000 0.01000
O7 0.35000 0.00000 0.27900 1.00000 0.01300