#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$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_formula_units_Z            2
_cell_length_a                   13.208
_cell_length_b                   8.287
_cell_length_c                   13.089
_cell_volume                     1372.586
_database_code_amcsd             0000963
_exptl_crystal_density_diffrn    3.548
_cod_original_cell_volume        1372.585
_cod_original_formula_sum        'Pb2 Mn Ca6 Si6 S2 O32 H12'
_cod_database_code               9000944
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_attached_hydrogens
Pb 0.10100 0.00000 0.14500 Pb 0
Mn 0.00000 0.50000 0.50000 Mn 0
Ca1 0.05490 0.50000 0.23710 Ca 0
Ca2 0.30420 0.23060 0.33070 Ca 0
Si1 0.26320 0.50000 0.48460 Si 0
Si2 0.06120 0.17320 0.36900 Si 0
S 0.26260 0.50000 0.11230 S 0
O1 0.22170 0.50000 0.35920 O 0
O2 0.32240 0.00000 0.44720 O 0
O3 0.15520 0.15800 0.48020 O 0
O4 0.11730 0.19380 0.27420 O 0
O5 0.48700 0.17680 0.37080 O 0
O6 -0.00110 0.00000 0.35710 O 0
O7 0.28510 0.50000 0.00880 O 0
O8 0.14750 0.50000 0.10180 O 0
O9 0.31010 0.35810 0.17280 O 0
Wat1 0.27540 0.00000 0.21430 O 2
Wat2 0.44600 0.17420 0.09670 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:53+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000963
