#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009826.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_9009826
loop_
_publ_author_name
'Merlino, S.'
'Perchiazzi, N.'
_publ_section_title
;
 The crystal structure of hiortdahlite II
 Note: this is a polytype of Hiortdahlite I
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              25
_journal_page_last               35
_journal_paper_doi               10.1007/BF01163156
_journal_volume                  37
_journal_year                    1987
_chemical_compound_source        'Kipawa River, Canada'
_chemical_formula_sum            'Ca4.74 F2.5 Na1.38 O15.5 Si4 Y0.88 Zr'
_chemical_name_mineral           'Hiortdahlite I'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.92
_cell_angle_beta                 109.21
_cell_angle_gamma                90.06
_cell_formula_units_Z            2
_cell_length_a                   11.012
_cell_length_b                   10.342
_cell_length_c                   7.359
_cell_volume                     791.421
_database_code_amcsd             0014615
_exptl_crystal_density_diffrn    3.353
_cod_original_formula_sum        'Na1.38 Ca4.74 Zr Y.88 Si4 O15.5 F2.5'
_cod_database_code               9009826
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.42170 0.37660 0.33710 0.56000 0.02647 Na 0
CaNa1 0.42170 0.37660 0.33710 0.44000 0.02647 Ca 0
Na2 0.92030 0.12180 0.33160 0.50000 0.02799 Na 0
CaNa2 0.92030 0.12180 0.33160 0.50000 0.02799 Ca 0
Zr 0.30020 0.09850 0.02510 1.00000 0.02533 Zr 0
Ca1 0.42690 0.37090 0.84250 1.00000 0.02115 Ca 0
Ca2 0.30390 0.09790 0.52670 1.00000 0.02533 Ca 0
Ca4 0.80300 0.39880 0.52640 1.00000 0.01545 Ca 0
Ca3 0.92970 0.12810 0.84570 0.80000 0.01938 Ca 0
YCa3 0.92970 0.12810 0.84570 0.20000 0.01938 Y 0
Y 0.80530 0.40390 0.02720 0.68000 0.01900 Y 0
NaY 0.80530 0.40390 0.02720 0.32000 0.01900 Na 0
Si1 0.62270 0.17250 0.21840 1.00000 0.01849 Si 0
Si2 0.62050 0.17450 0.65750 1.00000 0.01558 Si 0
Si3 0.12650 0.31900 0.22230 1.00000 0.01672 Si 0
Si4 0.12160 0.32100 0.65630 1.00000 0.01343 Si 0
O1 0.62500 0.17060 0.44130 1.00000 0.07700 O 0
O2 0.73770 0.27330 0.22820 1.00000 0.03293 O 0
O3 0.74380 0.26120 0.76550 1.00000 0.04053 O 0
O4 0.65710 0.02920 0.17410 1.00000 0.03040 O 0
O5 0.64500 0.02950 0.73800 1.00000 0.04496 O 0
O6 0.47850 0.21330 0.09810 1.00000 0.03179 O 0
O7 0.48430 0.23400 0.63660 1.00000 0.03420 O 0
O8 0.13400 0.29870 0.44560 1.00000 0.06928 O 0
O9 0.24090 0.22720 0.21050 1.00000 0.02850 O 0
O10 0.23930 0.23250 0.78910 1.00000 0.03432 O 0
O11 0.15870 0.47000 0.20090 1.00000 0.03382 O 0
O12 0.14840 0.46580 0.70550 1.00000 0.05231 O 0
O13 0.98740 0.27020 0.09080 1.00000 0.03762 O 0
O14 0.98280 0.26880 0.64340 1.00000 0.03546 O 0
O15 0.11230 0.01570 0.94080 1.00000 0.02432 O 0
F1 0.61160 0.49490 0.93330 0.50000 0.02381 F 0
OF1 0.61160 0.49490 0.93330 0.50000 0.02381 O 0
F2 0.39130 0.50810 0.57610 1.00000 0.03382 F 0
F3 0.89060 -0.00050 0.58270 1.00000 0.03559 F 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
;
2023-05-23T09:19:57+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 0014615
