#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009623.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_9009623
loop_
_publ_author_name
'Merlino, S.'
'Perchiazzi, N.'
_publ_section_title
;
 The crystal structure of hiortdahlite I
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              297
_journal_page_last               310
_journal_volume                  34
_journal_year                    1985
_chemical_formula_sum
'Ca4.567 F2.6 Fe0.167 H0.4 Mn0.167 Na1.6 O15.4 Si4 Ti0.167 Zr1.333'
_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                109.350
_cell_angle_beta                 109.879
_cell_angle_gamma                83.434
_cell_formula_units_Z            2
_cell_length_a                   11.0149
_cell_length_b                   10.9409
_cell_length_c                   7.3534
_cell_volume                     786.298
_database_code_amcsd             0015704
_exptl_crystal_density_diffrn    3.279
_cod_original_formula_sum
'Ca4.567 Na1.6 Zr1.333 Ti.167 Mn.167 Fe.167 Si4 O15.4 F2.6 H.4'
_cod_database_code               9009623
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
Ca1 0.30740 0.40390 0.22960 1.00000
Ca2_1 0.19280 0.90360 0.42170 1.00000
Ca3 0.19120 0.89960 0.91870 1.00000
Ca4 0.42320 0.12700 0.89350 1.00000
Ca5 0.07760 0.62210 0.96820 0.40000
Na5 0.07760 0.62210 0.96820 0.60000
Na6 0.42150 0.12390 0.39830 1.00000
Zr1 0.29680 0.40210 0.72160 1.00000
Zr2 0.06800 0.62490 0.47700 0.33333
Ti2 0.06800 0.62490 0.47700 0.16667
Ca2_2 0.06800 0.62490 0.47700 0.16667
Mn2 0.06800 0.62490 0.47700 0.16667
Fe2 0.06800 0.62490 0.47700 0.16667
Si1 0.62190 0.33190 0.81850 1.00000
Si2 0.62040 0.33040 0.37920 1.00000
Si3 0.12550 0.18480 0.24600 1.00000
Si4 0.12480 0.18540 0.81090 1.00000
O1 0.62040 0.35720 0.61140 1.00000
O2 0.13530 0.21490 0.04770 1.00000
O3 0.48710 0.26550 0.22870 1.00000
O4 0.16080 0.03700 0.72220 1.00000
O5 0.73570 0.23080 0.86890 1.00000
O6 0.14850 0.03630 0.21580 1.00000
O7 0.11600 0.48210 0.65250 1.00000
O8 0.74800 0.24670 0.35890 1.00000
O9 0.01580 0.23430 0.69860 1.00000
O10 0.24090 0.27540 0.83790 1.00000
O11 0.36190 0.52200 0.61370 1.00000
O12 0.47730 0.28810 0.77960 1.00000
O13 0.24610 0.27150 0.42770 1.00000
O14 0.01240 0.23960 0.26530 1.00000
O15 0.33810 0.52520 0.01610 1.00000
F1 0.39070 0.00900 0.05910 1.00000
F2 0.39300 0.00880 0.57060 1.00000
F3 0.11140 0.50510 0.20280 0.60000
O-H 0.11140 0.50510 0.20280 0.40000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:22+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:56+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca2'  converted to 'Ca2_1'
duplicated label 'Ca2' at index 10 converted to 'Ca2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015704
