#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001688.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_9001688
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal structure of sinkankasite, a complex heteropolyhedral sheet
 mineral Locality: Barker pegmatite, near Keystone, Pennington County, South
 Dakota, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              620
_journal_page_last               627
_journal_volume                  80
_journal_year                    1995
_chemical_compound_source
'Barker pegmatite, near Keystone, Pennington County, South Dakota, USA'
_chemical_formula_sum            'Al H15 Mn O15 P2'
_chemical_name_mineral           Sinkankasite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.04
_cell_angle_beta                 99.63
_cell_angle_gamma                98.87
_cell_formula_units_Z            2
_cell_length_a                   9.590
_cell_length_b                   9.818
_cell_length_c                   6.860
_cell_volume                     590.694
_database_code_amcsd             0001744
_exptl_crystal_density_diffrn    2.243
_cod_original_formula_sum        'Mn P2 Al O15 H15'
_cod_database_code               9001688
loop_
_space_group_symop_operation_xyz
x,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 0.28870 0.95200 0.68210 ? Mn 0
P1 0.29710 0.65660 0.26060 ? P 0
P2 0.29140 0.25660 0.10380 ? P 0
Al1 0.50000 0.50000 0.50000 ? Al 0
Al2 0.50000 0.50000 0.00000 ? Al 0
O1 0.28990 0.81560 0.36140 ? O 0
O2 0.39090 0.64260 0.10030 ? O 0
O3 0.34760 0.58730 0.42190 ? O 0
O4 0.38570 0.31010 0.32590 ? O 0
O5 0.34580 0.34740 -0.02300 ? O 0
O6 0.27860 0.09380 0.99370 ? O 0
O-h1 0.13630 0.57400 0.14380 ? O 0
O-h2 0.57890 0.51650 0.27610 ? O 0
O-h3 0.13510 0.28260 0.12250 ? O 0
OW1 0.29670 0.76770 0.78870 ? O 0
OW2 0.51860 0.00400 0.75960 ? O 0
OW3 0.29300 0.14050 0.57980 ? O 0
OW4 0.05730 0.88870 0.59720 ? O 0
OW5 0.08340 0.91860 0.13650 ? O 0
OW6 -0.09070 0.59320 0.41460 ? O 0
H1 0.10600 0.47000 0.07300 0.03000 H 0
H2 0.67800 0.54700 0.35100 0.03000 H 0
H3 0.06300 0.19300 0.05500 0.03000 H 0
H4 0.37900 0.73700 0.74000 0.03000 H 0
H5 0.29000 0.66700 0.71000 0.03000 H 0
H6 0.59100 0.07100 0.73200 0.03000 H 0
H7 0.58000 -0.04100 0.83400 0.03000 H 0
H8 0.39700 0.16000 0.61300 0.03000 H 0
H9 0.28800 0.23300 0.67600 0.03000 H 0
H10 0.01500 0.78500 0.54500 0.03000 H 0
H11 0.00000 0.94700 0.67500 0.03000 H 0
H12 0.13900 0.85800 0.18600 0.03000 H 0
H13 0.08100 0.99800 0.25900 0.03000 H 0
H14 -0.14800 0.52700 0.46500 0.03000 H 0
H15 -0.06700 0.51000 0.31900 0.03000 H 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
;
2023-05-10T18:47:37+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:03+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001744
