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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001179.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_9001179
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
'Ivaldi, G.'
_publ_section_title
;
 Thermal behavior of the crystal structure of strontian piemontite
 Sample: T = 25 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                 115.23
_cell_angle_gamma                90
_cell_length_a                   8.884
_cell_length_b                   5.684
_cell_length_c                   10.202
_cell_formula_units_Z            2
_cell_volume                     466.022
_database_code_amcsd             0001202
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.533
_cod_original_formula_sum
'Ca1.799 Sr.201 Al1.869 Mn.808 Fe.323 Si3 O13 H'
_cod_database_code               9001179
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_U_iso_or_equiv
Ca1 0.75896 0.75000 0.15395 1.00000 ?
Ca2 0.59844 0.75000 0.42438 0.79900 ?
Sr2 0.59844 0.75000 0.42438 0.20100 ?
Al1 0.00000 0.00000 0.00000 0.81000 ?
Mn1 0.00000 0.00000 0.00000 0.13600 ?
Fe1 0.00000 0.00000 0.00000 0.05400 ?
Al2 0.00000 0.00000 0.50000 1.00000 ?
Al3 0.29468 0.25000 0.22161 0.05900 ?
Mn3 0.29468 0.25000 0.22161 0.67200 ?
Fe3 0.29468 0.25000 0.22161 0.26900 ?
Si1 0.34046 0.75000 0.04491 1.00000 ?
Si2 0.68461 0.25000 0.27550 1.00000 ?
Si3 0.18391 0.75000 0.31827 1.00000 ?
O1 0.23380 0.99210 0.03690 1.00000 ?
O2 0.30410 0.97990 0.35450 1.00000 ?
O3 0.79570 0.01540 0.33960 1.00000 ?
O4 0.05760 0.25000 0.13120 1.00000 ?
O5 0.04170 0.75000 0.14650 1.00000 ?
O6 0.06670 0.75000 0.40680 1.00000 ?
O7 0.51450 0.75000 0.17920 1.00000 ?
O8 0.52640 0.25000 0.31240 1.00000 ?
O9 0.62390 0.25000 0.10000 1.00000 ?
O10 0.08370 0.25000 0.43080 1.00000 ?
H 0.05500 0.25000 0.35000 1.00000 0.01520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001202
