#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001549
loop_
_publ_author_name
'Oberti R'
'Ungaretti L'
'Cannillo E'
'Hawthorne F C'
_publ_section_title
;
 The mechanism of Cl incorporation in amphibole
 Sample: Cl(1)
 Locality: Sesia-Lanzo marble, Western Alps, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              746
_journal_page_last               752
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum
'Na2.5 K1.8 Mg1.76 Fe2.94 Al1.88 Ti.04 Ca1.74 Si6.44 O25.16 Cl.56 F.26 H.6'
_chemical_name_mineral           Potassic-chlorohastingsite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.86
_cell_angle_gamma                90
_cell_length_a                   9.884
_cell_length_b                   18.143
_cell_length_c                   5.332
_cell_volume                     924.184
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
NaA 0.00000 0.50000 0.00000 0.46000 0.05801
KA 0.00000 0.50000 0.00000 0.36000 0.05801
NaAm 0.04120 0.50000 0.09450 0.46000 0.05902
KAm 0.04120 0.50000 0.09450 0.36000 0.05902
NaA2 0.00000 0.46140 0.00000 0.46000 0.03800
KA2 0.00000 0.46140 0.00000 0.36000 0.03800
Mg1 0.00000 0.09210 0.50000 0.35000 0.00874
Fe1 0.00000 0.09210 0.50000 0.65000 0.00874
Mg2 0.00000 0.17870 0.00000 0.38000 0.00760
Fe2 0.00000 0.17870 0.00000 0.44000 0.00760
Al2 0.00000 0.17870 0.00000 0.16000 0.00760
Ti2 0.00000 0.17870 0.00000 0.02000 0.00760
Mg3 0.00000 0.00000 0.00000 0.26000 0.00925
Fe3 0.00000 0.00000 0.00000 0.74000 0.00925
Ca4 0.00000 0.27960 0.50000 0.87000 0.01178
Na4 0.00000 0.27960 0.50000 0.10000 0.01178
Mg4 0.00000 0.27960 0.50000 0.02000 0.01178
Fe4 0.00000 0.27960 0.50000 0.01000 0.01178
Si1 0.27890 0.08540 0.29960 0.61000 0.00659
Al1 0.27890 0.08540 0.29960 0.39000 0.00659
Si2 0.29090 0.17290 0.81000 1.00000 0.00671
O1 0.10620 0.09030 0.21390 1.00000 0.01127
O2 0.12100 0.17540 0.73430 1.00000 0.01064
Cl3 0.10610 0.00000 0.70760 0.28000 0.01305
F3 0.10610 0.00000 0.70760 0.13000 0.01305
O-H3 0.10610 0.00000 0.70760 0.58000 0.01305
O3* 0.15960 0.00000 0.73320 1.00000 0.02077
O4 0.36790 0.24950 0.79440 1.00000 0.01140
O5 0.34840 0.13630 0.10070 1.00000 0.01216
O6 0.34260 0.12010 0.59780 1.00000 0.01292
O7 0.33590 0.00000 0.29110 1.00000 0.01545