#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000936.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_9000936
loop_
_publ_author_name
'Sahl, K.'
'Jones, P. G.'
'Sheldrick, G. M.'
_publ_section_title
;
 The crystal structure of davreuxite, MnAl6Si4O17(OH)2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              783
_journal_page_last               787
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Al6 H2 Mn O19 Si4'
_chemical_name_mineral           Davreuxite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.518
_cell_length_b                   5.753
_cell_length_c                   12.040
_cell_volume                     627.008
_database_code_amcsd             0000955
_exptl_crystal_density_diffrn    3.364
_cod_original_formula_sum        'Mn Si4 Al6 O19 H2'
_cod_database_code               9000936
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.35160 0.25000 0.63510 ? Mn 0
Si1 0.81150 0.25000 0.47960 ? Si 0
Si2 0.49620 0.25000 0.39110 ? Si 0
Si3 0.68230 0.25000 0.09660 ? Si 0
Si4 0.89920 0.25000 0.85740 ? Si 0
Al1 0.31960 0.25000 0.90320 ? Al 0
Al2 0.09060 0.25000 0.13400 ? Al 0
Al3 0.93870 0.99530 0.30750 ? Al 0
Al4 0.40260 0.00080 0.15470 ? Al 0
O1 0.98440 0.25000 0.99150 0.01500 O 0
O2 0.47420 0.25000 0.85480 0.01000 O 0
O3 0.52790 0.25000 0.12680 0.01100 O 0
O4 0.72300 0.25000 0.83750 0.01000 O 0
O-H5 0.36560 0.25000 0.45350 0.01200 O 1
O6 0.64990 0.25000 0.49920 0.01100 O 0
O7 0.27860 0.25000 0.15010 0.01000 O 0
O8 0.82900 0.25000 0.20970 0.01200 O 0
O9 0.94320 0.25000 0.60470 0.01100 O 0
O-H10 0.05550 0.25000 0.37900 0.00900 O 1
O11 0.17200 0.25000 0.77330 0.01000 O 0
O12 0.82480 0.01580 0.40840 0.00900 O 0
O13 0.68290 0.01440 0.02230 0.00900 O 0
O14 0.05930 0.98500 0.20170 0.01000 O 0
O15 0.49060 0.02090 0.31410 0.01100 O 0
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 0000955
