#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010507.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_9010507
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
_publ_section_title
;Unusual Al-Si ordering in calcic scapolite, Me79.6, with increasing
 temperature T = 25 C (HRPXRD)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1470
_journal_page_last               1477
_journal_paper_doi               10.2138/am.2008.2789
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum
'C0.834 Al4.68 Ca3.176 Na0.824 O27.084 S0.146 Si7.32'
_chemical_name_mineral           Meionite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.16711
_cell_length_b                   12.16711
_cell_length_c                   7.575466
_cell_volume                     1121.461
_database_code_amcsd             0004640
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.743
_cod_original_formula_sum
'(Ca3.176 Na.824) (Si7.32 Al4.68) C.834 S.146 O27.084'
_cod_database_code               9010507
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
CaM 0.35820 0.28300 0.00000 0.79400 0.02710 Ca 0
NaM 0.35820 0.28300 0.00000 0.20600 0.02710 Na 0
SiTl 0.16040 0.09200 0.00000 0.75000 0.01380 Si 0
AlTl 0.16040 0.09200 0.00000 0.25000 0.01380 Al 0
SiT2 0.16030 0.41310 0.20680 0.54000 0.01550 Si 0
AlT2 0.16030 0.41310 0.20680 0.46000 0.01550 Al 0
CA 0.50000 0.50000 0.00000 0.83400 0.00670 C 0
SA 0.50000 0.50000 0.00000 0.14600 0.00670 S 0
O1 0.04110 0.15050 0.00000 1.00000 0.01800 O 0
O2 0.18570 0.37430 0.00000 1.00000 0.02010 O 0
O3 0.45020 0.14960 0.20680 1.00000 0.02640 O 0
O4 0.26640 0.36650 0.67350 1.00000 0.02670 O 0
O5S 0.39300 0.48930 0.12760 0.07300 0.10800 O 0
O6C 0.60100 0.51420 0.00000 0.62500 0.10800 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
;
2023-05-23T09:22:35+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 0004640
