#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011818.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_9011818
loop_
_publ_author_name
'Kolitsch, U.'
'Holtstam, D.'
_publ_section_title
;Barysilite from Garpenberg Norra, Dalarna, Sweden: occurrence and crystal
 structure refinement Locality: Garpenberg Nora mine, Dalarna, Sweden
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              353
_journal_page_last               363
_journal_volume                  66
_journal_year                    2002
_chemical_formula_sum            'Ca0.182 Mn O21 Pb7.818 Si6'
_chemical_name_mineral           Barysilite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.804
_cell_length_b                   9.804
_cell_length_c                   38.416
_cell_volume                     3197.786
_exptl_crystal_density_diffrn    6.813
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig 'Pb7.818 Ca.182 Mn Si6 O21'
_cod_database_code               9011818
_amcsd_database_code             AMCSD#0012161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Pb1 0.00412 0.00347 0.00719 0.00033 -0.00097 -0.00086
Pb2 0.00610 0.00610 0.00590 0.00305 0.00000 0.00000
Ca 0.00610 0.00610 0.00590 0.00305 0.00000 0.00000
Mn 0.00200 0.00200 0.00400 0.00100 0.00000 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
Pb1 0.25627 0.23661 0.03950 1.00000 0.00562
Pb2 0.00000 0.00000 0.16264 0.90900 0.00605
Ca 0.00000 0.00000 0.16264 0.09100 0.00605
Mn 0.00000 0.00000 0.25000 1.00000 0.00270
Si 0.59781 0.60219 0.04882 1.00000 0.00100
O1 0.61290 0.00000 0.25000 1.00000 0.00340
O2 0.62300 0.71480 0.01576 1.00000 0.01000
O3 0.70690 0.52150 0.04550 1.00000 0.00400
O4 0.41420 0.47680 0.05626 1.00000 0.00850