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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001606.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_9001606
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ungaretti, L.'
'Oberti, R.'
'Cannillo, E.'
_publ_section_title
;
 The mechanism of Li incorporation in amphiboles
 Sample: A4
 Note: Site occupancies are set to be the same as ones in sample A5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              443
_journal_page_last               451
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum
;Al0.16 Ca0.1 F0.42 Fe1.174 H2 K0.2 Li0.24 Mg3.34 Mn0.126 Na2.45 O23.58 Si7.92
 Ti0.04
;
_chemical_name_mineral           Ferri-eckermannite
_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                 103.82
_cell_angle_gamma                90
_cell_length_a                   9.771
_cell_length_b                   17.887
_cell_length_c                   5.289
_cell_volume                     897.619
_exptl_crystal_density_diffrn    3.106
_[local]_cod_chemical_formula_sum_orig
'Si7.92 Al.16 Mg3.34 Fe1.174 Mn.126 Ti.04 Li.24 Na2.45 Ca.1 K.2 H2 O23.58 F.42'
_cod_database_code               9001606
_amcsd_database_code             AMCSD#0001657
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
Si1 0.28050 0.08570 0.29300 0.99000 0.00494
Al1 0.28050 0.08570 0.29300 0.01000 0.00494
Si2 0.28850 0.17140 0.80170 0.99000 0.00507
Al2 0.28850 0.17140 0.80170 0.01000 0.00507
Mg1 0.00000 0.08820 0.50000 0.93000 0.00659
All 0.00000 0.08820 0.50000 0.04000 0.00659
Fe1 0.00000 0.08820 0.50000 0.02700 0.00659
Mn1 0.00000 0.08820 0.50000 0.00300 0.00659
Mg2 0.00000 0.18090 0.00000 0.36000 0.00595
Ti2 0.00000 0.18090 0.00000 0.02000 0.00595
Fe2 0.00000 0.18090 0.00000 0.56000 0.00595
Mn2 0.00000 0.18090 0.00000 0.06000 0.00595
Li3 0.00000 0.00000 0.00000 0.24000 0.00684
Mg3 0.00000 0.00000 0.00000 0.76000 0.00684
Na4 0.00000 0.27650 0.50000 0.95000 0.01381
Ca4 0.00000 0.27650 0.50000 0.05000 0.01381
NaA 0.00000 0.50000 0.00000 0.11000 0.06434
KA 0.00000 0.50000 0.00000 0.04000 0.06434
NaAm 0.04780 0.50000 0.10350 0.11000 0.03711
KAm 0.04780 0.50000 0.10350 0.04000 0.03711
NaA2 0.00000 0.46780 0.00000 0.11000 0.05725
KA2 0.00000 0.46780 0.00000 0.04000 0.05725
H 0.18910 0.00000 0.75470 1.00000 0.05231
O1 0.11120 0.08810 0.21370 1.00000 0.00684
O2 0.11820 0.16950 0.73260 1.00000 0.00722
O-h3 0.10890 0.00000 0.70830 0.79000 0.00963
F3 0.10890 0.00000 0.70830 0.21000 0.00963
O4 0.36290 0.25040 0.79970 1.00000 0.00937
O5 0.34930 0.12950 0.08480 1.00000 0.00950
O6 0.34250 0.11950 0.58330 1.00000 0.00899
O7 0.33700 0.00000 0.29570 1.00000 0.01051