#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014801.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_9014801
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: DL5 P = 3.65 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1042
_journal_page_last               1051
_journal_paper_doi               10.2138/am.2010.3429
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'an alkaline basalt of Deadman Lake Volcanic Area, USA'
_chemical_formula_sum            'Ca1.88 Fe1.91 H2 K0.54 Mg3.19 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                90.00
_cell_angle_beta                 105.76
_cell_angle_gamma                90.00
_cell_length_a                   9.737
_cell_length_b                   17.873
_cell_length_c                   5.264
_cell_volume                     881.653
_database_code_amcsd             0005069
_exptl_crystal_density_diffrn    3.358
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Si8 Mg3.19 Fe1.91 Ca1.88 K.54 O24 H2'
_cod_database_code               9014801
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 0.28320 0.08550 0.30470 1.00000 0.00900
SiT2 0.29050 0.17300 0.81560 1.00000 0.00700
MgM1 0.00000 0.08430 0.50000 0.60000 0.01200
FeM1 0.00000 0.08430 0.50000 0.40000 0.01200
MgM2 0.00000 0.17650 0.00000 0.69000 0.00700
FeM2 0.00000 0.17650 0.00000 0.31000 0.00700
MgM3 0.00000 0.00000 0.00000 0.61000 0.00800
FeM3 0.00000 0.00000 0.00000 0.39000 0.00800
CaM4 0.00000 0.27770 0.50000 0.94000 0.01200
FeM4* 0.00000 0.26900 0.50000 0.05000 0.01500
KAM 0.53600 0.00000 0.05400 0.27000 0.02500
O1 0.10460 0.08700 0.22000 1.00000 0.01100
O2 0.11750 0.17170 0.73300 1.00000 0.01000
O-H3 0.11200 0.00000 0.72000 1.00000 0.01300
O4 0.36580 0.25170 0.78900 1.00000 0.01400
O5 0.34970 0.14220 0.11400 1.00000 0.01200
O6 0.34900 0.11660 0.61720 1.00000 0.01300
O7 0.34300 0.00000 0.27800 1.00000 0.01600