#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/03/9010399.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_9010399
loop_
_publ_author_name
'Kadiyski, M.'
'Armbruster, T.'
'Galuskin, E. V.'
'Pertsev, N. N.'
'Zadov, A. E.'
'Galuskina, I. O.'
'Wrzalik, R.'
'Dzierzanowski, P.'
'Kislov, E. V.'
_publ_section_title
;The modular structure of dovyrenite, Ca6Zr[Si2O7]2(OH)4: alternate stacking
 of tobermorite and rosenbuschite-like units Locality: skarndolomite
 xenoliths, Dovyren massif, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.2138/am.2008.2669
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'skarndolomite xenoliths, Dovyren massif, Russia'
_chemical_formula_sum            'Ca3 H2 O9 Si2 Zr0.5'
_chemical_name_mineral           Dovyrenite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.666
_cell_length_b                   18.844
_cell_length_c                   3.728
_cell_volume                     398.039
_database_code_amcsd             0004531
_exptl_crystal_density_diffrn    3.071
_cod_original_formula_sum        'Ca3 Zr.5 Si2 O9 H2'
_cod_database_code               9010399
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01160 0.01600 0.00650 0.00250 0.00000 0.00000
Ca2 0.00800 0.03100 0.01200 -0.00700 0.00000 0.00000
Ca3 0.02380 0.00630 0.01660 0.00150 0.00000 0.00000
Zr3 0.02380 0.00630 0.01660 0.00150 0.00000 0.00000
Si 0.01400 0.00860 0.00800 0.00260 -0.00230 0.00150
O1 0.01900 0.01500 0.00900 0.00000 0.00000 0.00000
OH2 0.04900 0.01200 0.03100 -0.00100 0.00000 0.00000
O3 0.01200 0.01400 0.01500 0.00400 0.00000 0.00000
O4 0.02300 0.01200 0.01500 -0.00800 0.00000 -0.01000
O5 0.03100 0.02500 0.01900 0.01900 0.00000 0.00000
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
Ca1 0.17960 0.19580 0.00000 1.00000 0.01140 Ca 0
Ca2 0.50000 0.50000 0.00000 0.50000 0.01700 Ca 0
Ca3 0.00000 0.50000 0.50000 0.50000 0.01560 Ca 0
Zr3 0.00000 0.50000 0.50000 0.50000 0.01560 Zr 0
Si 0.16990 0.35930 0.07030 0.50000 0.01020 Si 0
O1 -0.04970 0.30810 0.00000 1.00000 0.01400 O 0
O-H2 0.17300 0.06360 0.00000 1.00000 0.03000 O 1
O3 0.41530 0.32040 0.00000 1.00000 0.01400 O 0
O4 0.14800 0.43890 0.10600 0.50000 0.01600 O 0
O5 0.15600 0.38070 0.50000 0.50000 0.02500 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:31+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 0004531
