#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/38/9013838.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_9013838
loop_
_publ_author_name
'Zubkova, N. V.'
'Kolitsch, U.'
'Pekov, I. V.'
'Turchkova, A. G.'
'Vigasina, M. F.'
'Pushcharovsky, D. Y.'
'Tillmanns, E.'
_publ_section_title
;Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural
 hilairite Locality: Kirovskii mine, Khibiny alkaline complex, Kola Peninsula,
 Russia Note: sample was synthesized by cation exchange at 150 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              495
_journal_page_last               506
_journal_paper_doi               10.1127/0935-1221/2009/0021-1912
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source
'Kirovskii  mine, Khibiny alkaline complex, Kola Peninsula, Russia'
_chemical_formula_sum            'Ca0.826 H6 O12 Si3 Zr'
_chemical_name_mineral           Hilairite-(Ca)
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.456
_cell_length_b                   10.456
_cell_length_c                   7.995
_cell_volume                     756.973
_database_code_amcsd             0007284
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_thermal_history   'synthesized by cation exchange at 150 C'
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Ca.826 Zr Si3 O12 H6'
_cod_database_code               9013838
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Ca1a 0.00000 0.00000 0.65406 0.76900 0.04400 Ca 0
Ca1b 0.00000 0.00000 0.57000 0.05700 0.04400 Ca 0
Zr 0.00000 0.00000 0.05443 1.00000 0.01018 Zr 0
Si 0.41057 0.41756 0.52857 1.00000 0.01112 Si 0
O1 0.09220 0.17790 0.88480 1.00000 0.01610 O 0
O2 -0.09290 -0.19120 0.19000 1.00000 0.01670 O 0
O3 0.65880 0.01660 0.01760 1.00000 0.01890 O 0
Wat 0.01120 0.20110 0.50250 1.00000 0.06440 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:40+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 0007284
