#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001180.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_9001180
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
'Ivaldi, G.'
_publ_section_title
;
 Thermal behavior of the crystal structure of strontian piemontite
 Sample: T = 800 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1370
_journal_page_last               1376
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum
'Al1.869 Ca1.799 Fe0.323 H Mn0.808 O13 Si3 Sr0.201'
_chemical_name_mineral           Piemontite
_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                 115.26
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.934
_cell_length_b                   5.727
_cell_length_c                   10.30
_cell_volume                     476.608
_database_code_amcsd             0001203
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    3.455
_cod_original_formula_sum
'Ca1.799 Sr.201 Al1.869 Mn.808 Fe.323 Si3 O13 H'
_cod_database_code               9001180
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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.76050 0.75000 0.15500 1.00000 Ca 0
Ca2 0.59590 0.75000 0.42080 0.79900 Ca 0
Sr 0.59590 0.75000 0.42080 0.20100 Sr 0
Al1 0.00000 0.00000 0.00000 0.81000 Al 0
Mn1 0.00000 0.00000 0.00000 0.13600 Mn 0
Fe1 0.00000 0.00000 0.00000 0.05400 Fe 0
Al2 0.00000 0.00000 0.50000 1.00000 Al 0
Al3 0.29447 0.25000 0.22185 0.05900 Al 0
Mn3 0.29447 0.25000 0.22185 0.67200 Mn 0
Fe3 0.29447 0.25000 0.22185 0.26900 Fe 0
Si1 0.33900 0.75000 0.04260 1.00000 Si 0
Si2 0.68510 0.25000 0.27570 1.00000 Si 0
Si3 0.18410 0.75000 0.31820 1.00000 Si 0
O1 0.23370 0.98820 0.03580 1.00000 O 0
O2 0.30350 0.97800 0.35500 1.00000 O 0
O3 0.79490 0.01830 0.34110 1.00000 O 0
O4 0.05980 0.25000 0.12950 1.00000 O 0
O5 0.04330 0.75000 0.14710 1.00000 O 0
O6 0.06560 0.75000 0.40500 1.00000 O 0
O7 0.51170 0.75000 0.17390 1.00000 O 0
O8 0.52500 0.25000 0.30900 1.00000 O 0
O9 0.63010 0.25000 0.10310 1.00000 O 0
O-H10 0.08110 0.25000 0.43040 1.00000 O 1
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
;
2023-05-10T18:47:08+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
;
2024-08-02T12:19:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH10' -> 'O-H10'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001203
