#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000944.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_9000944
_chemical_name 'Roeblingite'
loop_
_publ_author_name
'Moore P B'
'Shen J'
_journal_name_full "American Mineralogist"
_journal_volume 69
_journal_year 1984
_journal_page_first 1173
_journal_page_last 1179
_publ_section_title
;
 Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and
 comments on the lone pair effect
;
_chemical_formula_sum 'Pb2 Mn Ca6 Si6 S2 O32 H12'
_cell_length_a 13.208
_cell_length_b 8.287
_cell_length_c 13.089
_cell_angle_alpha 90
_cell_angle_beta 106.65
_cell_angle_gamma 90
_cell_volume 1372.585
_symmetry_space_group_name_H-M 'C 1 2/m 1'
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
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