#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010595.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_9010595
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Martin, R. F.'
_publ_section_title
;
 Short-range order in amphiboles from the Bear Lake diggings, Ontario
 Locality: Bear Lake diggings, Bancroft area of Ontario, Canada
 Sample: 762
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1171
_journal_page_last               1179
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum
'Al0.702 Ca1.18 F1.36 Fe1.5 H0.64 K0.32 Li0.02 Mg3.28 Mn0.05 Na1.33 O22.64 Si7.368 Ti0.08'
_chemical_name_mineral           Magnesiokatophorite
_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                 104.66
_cell_angle_gamma                90
_cell_length_a                   9.887
_cell_length_b                   18.023
_cell_length_c                   5.292
_cell_volume                     912.300
_exptl_crystal_density_diffrn    3.186
_[local]_cod_chemical_formula_sum_orig
'Na1.33 K.32 Mg3.28 Fe1.5 Mn.05 Ti.08 Al.702 Li.02 Ca1.18 Si7.368 O22.64 (F1.36 H.64)'
_cod_database_code               9010595
_amcsd_database_code             AMCSD#0006076
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_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
NaAm 0.02503 0.03620 0.02696 0.00000 0.01166 0.00000
KAm 0.02503 0.03620 0.02696 0.00000 0.01166 0.00000
MgM1 0.00881 0.00823 0.00584 0.00000 0.00248 0.00000
Fe2+M1 0.00881 0.00823 0.00584 0.00000 0.00248 0.00000
MgM2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
Fe3+M2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
Fe2+M2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
Mn2+M2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
Ti4+M2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
AlM2 0.00649 0.00823 0.00744 0.00000 0.00273 0.00000
MgM3 0.00788 0.00494 0.00571 0.00000 0.00124 0.00000
Fe2+M3 0.00788 0.00494 0.00571 0.00000 0.00124 0.00000
LiM3 0.00788 0.00494 0.00571 0.00000 0.00124 0.00000
CaM4 0.01483 0.01152 0.01501 0.00000 0.00943 0.00000
NaM4 0.01483 0.01152 0.01501 0.00000 0.00943 0.00000
SiT1 0.00556 0.00658 0.00558 -0.00087 0.00099 -0.00047
AlT1 0.00556 0.00658 0.00558 -0.00087 0.00099 -0.00047
SiT2 0.00556 0.00658 0.00571 -0.00087 0.00174 0.00000
O1 0.00788 0.00987 0.00664 -0.00175 0.00223 -0.00047
O2 0.00695 0.01152 0.00797 -0.00087 0.00149 -0.00093
F3 0.01251 0.01152 0.01049 0.00000 0.00298 0.00000
OH3 0.01251 0.01152 0.01049 0.00000 0.00298 0.00000
O4 0.01344 0.00987 0.01169 -0.00349 0.00496 -0.00140
O5 0.00834 0.01810 0.01022 0.00175 0.00248 0.00608
O6 0.00881 0.01316 0.01062 0.00000 0.00298 -0.00374
O7 0.01112 0.00823 0.01846 0.00000 0.00198 0.00000
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
NaAm 0.04220 0.50000 0.09360 0.25500 ?
KAm 0.04220 0.50000 0.09360 0.16000 ?
MgM1 0.00000 0.08890 0.50000 0.81000 ?
Fe2+M1 0.00000 0.08890 0.50000 0.19000 ?
MgM2 0.00000 0.17925 0.00000 0.43500 ?
Fe3+M2 0.00000 0.17925 0.00000 0.21000 ?
Fe2+M2 0.00000 0.17925 0.00000 0.25500 ?
Mn2+M2 0.00000 0.17925 0.00000 0.02500 ?
Ti4+M2 0.00000 0.17925 0.00000 0.04000 ?
AlM2 0.00000 0.17925 0.00000 0.03500 ?
MgM3 0.00000 0.00000 0.00000 0.79000 ?
Fe2+M3 0.00000 0.00000 0.00000 0.19000 ?
LiM3 0.00000 0.00000 0.00000 0.02000 ?
CaM4 0.00000 0.27789 0.50000 0.59000 ?
NaM4 0.00000 0.27789 0.50000 0.41000 ?
SiT1 0.27989 0.08495 0.29842 0.84200 ?
AlT1 0.27989 0.08495 0.29842 0.15800 ?
SiT2 0.28872 0.17153 0.80567 1.00000 ?
O1 0.11006 0.08655 0.21687 1.00000 ?
O2 0.11943 0.17052 0.72834 1.00000 ?
F3 0.10592 0.00000 0.71251 0.68000 ?
O-H3 0.10592 0.00000 0.71251 0.32000 ?
O4 0.36348 0.24902 0.79434 1.00000 ?
O5 0.34769 0.13328 0.09714 1.00000 ?
O6 0.34359 0.11807 0.59439 1.00000 ?
O7 0.33846 0.00000 0.29238 1.00000 ?