#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004471.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_9004471
loop_
_publ_author_name
'Groat, L. A.'
_publ_section_title
;
 The crystal structure of gerenite-(Y), (Ca,Na)2(Y,REE)3Si6O18.2H2O,
 a cyclosilicate mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              801
_journal_page_last               808
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'Ca2 H4 O20 Si6 Y3'
_chemical_name_mineral           Gerenite-(Y)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.36
_cell_angle_beta                 100.52
_cell_angle_gamma                116.57
_cell_formula_units_Z            1
_cell_length_a                   9.257
_cell_length_b                   9.684
_cell_length_c                   5.520
_cell_volume                     422.577
_database_code_amcsd             0005545
_exptl_crystal_density_diffrn    3.298
_cod_original_formula_sum        'Si6 Y3 Ca2 O20 H4'
_cod_database_code               9004471
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.36470 0.25080 0.38250 Si 0
Si2 0.11950 0.36800 0.10210 Si 0
Si3 0.75950 0.12510 0.76880 Si 0
Y1 0.50000 0.50000 0.00000 Y 0
Y2 0.78140 0.36420 0.31710 Y 0
Ca 0.62110 0.93290 0.17300 Ca 0
O1 0.66990 0.15540 0.97750 O 0
O2 0.59810 0.70880 0.31890 O 0
O3 0.52210 0.34370 0.26960 O 0
O4 0.96110 0.21830 0.88950 O 0
O5 0.76000 0.51450 0.03940 O 0
O6 0.70810 0.16250 0.50400 O 0
O7 0.05360 0.44440 0.30620 O 0
O8 0.29370 0.06440 0.27600 O 0
O9 0.22380 0.29350 0.24800 O 0
Wat 0.90810 0.99840 0.26750 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
;
2023-05-10T18:49:09+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 0005545
