#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015499.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_9015499
loop_
_publ_author_name
'Kabalov, Y. K.'
'Zubkova, N. V.'
'Pushcharovsky, D. Y.'
'Schneider, J.'
'Sapozhnikov, A. N.'
_publ_section_title
;
 Powder Rietveld refinement of armstrongite, CaZr[Si6O15]*3H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              757
_journal_page_last               761
_journal_volume                  215
_journal_year                    2000
_chemical_compound_source
'granite pegmatites and alkaline granites in Mongolia'
_chemical_formula_sum            'Ca0.91 H6 Na0.09 O18 Si6 Ti0.01 Y0.03 Zr0.96'
_chemical_name_mineral           Armstrongite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.40
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.018
_cell_length_b                   14.133
_cell_length_c                   7.840
_cell_volume                     1465.044
_database_code_amcsd             0019061
_exptl_crystal_density_diffrn    2.683
_cod_original_formula_sum        '(Ca.91 Na.09) (Zr.96 Y.03 Ti.01) Si6 O18 H6'
_cod_database_code               9015499
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
Ca 0.25300 0.25200 0.04000 0.91000 ? Ca 0
Na 0.25300 0.25200 0.04000 0.09000 ? Na 0
Zr 0.25200 0.00000 0.00200 0.96000 ? Zr 0
Y 0.25200 0.00000 0.00200 0.03000 ? Y 0
Ti 0.25200 0.00000 0.00200 0.01000 ? Ti 0
Si 0.17700 0.13700 0.33500 1.00000 ? Si 0
Si(2) 0.19900 0.36700 0.34500 1.00000 ? Si 0
Si(3) 0.34000 0.36400 0.73500 1.00000 ? Si 0
Si(4) 0.33600 0.14200 0.71700 1.00000 ? Si 0
Si(5) -0.00200 0.00500 0.30100 1.00000 ? Si 0
Si(6) 0.00800 0.49100 0.29600 1.00000 ? Si 0
O(1) 0.50000 0.47800 0.50000 1.00000 0.00127 O 0
O(2) 0.00000 0.49400 0.50000 1.00000 0.00633 O 0
O(3) 0.26800 0.11800 0.51600 1.00000 0.00633 O 0
O(4) 0.25000 0.39600 0.55300 1.00000 0.00760 O 0
O(5) 0.21200 0.10500 0.18000 1.00000 0.01013 O 0
O(6) 0.31000 0.37700 0.91300 1.00000 0.00127 O 0
O(7) 0.24200 0.41500 0.19900 1.00000 0.01773 O 0
O(8) 0.28400 0.11200 0.86100 1.00000 0.00380 O 0
O(9) 0.18200 0.25000 0.32000 1.00000 0.00671 O 0
O(10) 0.36900 0.25300 0.72100 1.00000 0.00507 O 0
O(11) 0.06400 0.10400 0.32000 1.00000 0.01520 O 0
O(12) 0.45000 0.42100 0.77700 1.00000 0.00760 O 0
O(13) 0.08500 0.40300 0.30000 1.00000 0.01520 O 0
O(14) 0.44400 0.09200 0.73600 1.00000 0.00253 O 0
O(15) -0.09100 0.47500 0.12000 1.00000 0.01393 O 0
O(16) -0.11400 0.02700 0.18200 1.00000 0.00507 O 0
Wat(17) 0.09800 0.24200 0.78000 1.00000 0.04813 O 2
Wat(18) 0.43000 0.22700 0.19700 1.00000 0.02786 O 2
Wat(19) 0.00000 0.32000 1.00000 1.00000 0.06206 O 2
Wat(20) 0.00000 0.17800 0.50000 1.00000 0.04053 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:08+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 0019061
