#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000944.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_9000944
loop_
_publ_author_name
'Moore, P. B.'
'Shen, J.'
_publ_section_title
;
 Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and
 comments on the lone pair effect
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1173
_journal_page_last               1179
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Ca6 H12 Mn O32 Pb2 S2 Si6'
_chemical_name_mineral           Roeblingite
_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                 106.65
_cell_angle_gamma                90
_cell_length_a                   13.208
_cell_length_b                   8.287
_cell_length_c                   13.089
_cell_volume                     1372.586
_exptl_crystal_density_diffrn    3.548
_[local]_cod_chemical_formula_sum_orig 'Pb2 Mn Ca6 Si6 S2 O32 H12'
_cod_original_cell_volume        1372.585
_cod_database_code               9000944
_amcsd_database_code             AMCSD#0000962
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
Pb 0.01340 0.01150 0.01450 0.00000 0.00300 0.00000
Mn 0.01000 0.01000 0.01600 0.00000 0.00300 0.00000
Ca1 0.01200 0.01100 0.01500 0.00000 0.00400 0.00000
Ca2 0.00900 0.00900 0.01500 0.00200 0.00000 0.00200
Si1 0.00800 0.00700 0.01300 0.00000 0.00300 0.00000
Si2 0.00800 0.00500 0.01500 0.00200 0.00400 0.00100
S 0.01500 0.01100 0.01400 0.00000 0.00700 0.00000
O1 0.00900 0.01800 0.01400 0.00000 0.00500 0.00000
O2 0.00600 0.02900 0.02200 0.00000 0.01200 0.00000
O3 0.01200 0.00500 0.01700 -0.00400 0.00300 0.01000
O4 0.01400 0.01700 0.01300 -0.00300 0.00800 -0.00700
O5 0.01200 0.00300 0.02300 -0.00400 0.00300 -0.00400
O6 0.01000 0.00200 0.01300 0.00000 0.01100 0.00000
O7 0.02900 0.02500 0.02000 0.00000 0.01500 0.00000
O8 0.02200 0.03800 0.02600 0.00000 0.00500 0.00000
O9 0.03400 0.01600 0.02500 0.01000 0.01700 0.00800
Wat1 0.00900 0.01700 0.00600 0.00000 0.00400 0.00000
Wat2 0.01900 0.02600 0.03000 0.00200 0.00100 -0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.10100 0.00000 0.14500
Mn 0.00000 0.50000 0.50000
Ca1 0.05490 0.50000 0.23710
Ca2 0.30420 0.23060 0.33070
Si1 0.26320 0.50000 0.48460
Si2 0.06120 0.17320 0.36900
S 0.26260 0.50000 0.11230
O1 0.22170 0.50000 0.35920
O2 0.32240 0.00000 0.44720
O3 0.15520 0.15800 0.48020
O4 0.11730 0.19380 0.27420
O5 0.48700 0.17680 0.37080
O6 -0.00110 0.00000 0.35710
O7 0.28510 0.50000 0.00880
O8 0.14750 0.50000 0.10180
O9 0.31010 0.35810 0.17280
Wat1 0.27540 0.00000 0.21430
Wat2 0.44600 0.17420 0.09670