#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004500.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_9004500
loop_
_publ_author_name
'Sherriff, B. L.'
'Sokolova, E. V.'
'Kabalov, Y. K.'
'Teertstra, D. K.'
'Kunath-Fandrei G'
'Goetz, S.'
'Jager, C.'
_publ_section_title
;Intermediate scapolite: 29Si MAS and 26Al SATRAS NMR spectroscopy and
 Rietveld structure-refinement Sample: PAM-5
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1267
_journal_page_last               1283
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum
'Al3.92 Ca1.32 Cl0.58 K0.2 Na2.4 O24.52 S0.13 Si8.08'
_chemical_name_mineral           Scapolite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0739
_cell_length_b                   12.0739
_cell_length_c                   7.5806
_cell_volume                     1105.093
_database_code_amcsd             0005575
_exptl_crystal_density_diffrn    2.601
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum
'Na2.4 K.2 Ca1.32 Si8.08 Al3.92 Cl.58 S.13 O24.52'
_cod_database_code               9004500
loop_
_space_group_symop_operation_xyz
x,y,z
y,1/2-x,1/2-z
-y,1/2+x,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2-y,x,1/2-z
1/2+y,-x,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaM 0.53870 0.61630 0.74500 0.60000 0.04433 Na 0
KM 0.53870 0.61630 0.74500 0.05000 0.04433 K 0
CaM 0.53870 0.61630 0.74500 0.33000 0.04433 Ca 0
SiT1 0.66050 0.58970 0.25000 1.00000 0.02343 Si 0
SiT2 0.16400 0.91200 0.04300 0.51000 0.02153 Si 0
AlT2 0.16400 0.91200 0.04300 0.49000 0.02153 Al 0
SiT3 0.08900 0.66300 0.95600 0.51000 0.02280 Si 0
AlT3 0.08900 0.66300 0.95600 0.49000 0.02280 Al 0
ClA 0.25000 0.25000 0.25000 0.58000 0.08866 Cl 0
SA 0.25000 0.25000 0.25000 0.13000 0.08866 S 0
O1 0.60450 0.70670 0.24900 1.00000 0.02280 O 0
O2 0.12750 0.94100 0.25700 1.00000 0.03040 O 0
O3 0.19500 0.60300 0.04100 1.00000 0.02913 O 0
O4 0.09700 0.79700 0.96400 1.00000 0.02533 O 0
O5 0.62000 0.52300 0.07900 1.00000 0.01646 O 0
O6 0.97800 0.62300 0.07000 1.00000 0.03926 O 0
O10 0.26800 0.35000 0.35600 0.13000 0.04433 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:49+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 0005575
