#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009476.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_9009476
loop_
_publ_author_name
'Szymanski, J. T.'
'Roberts, A. C.'
_publ_section_title
;
 The crystal structure of voggite, a new hydrated
 Na-Zr hydroxide-phosphate-carbonate mineral
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              495
_journal_page_last               500
_journal_paper_doi               10.1180/minmag.1990.054.376.14
_journal_volume                  54
_journal_year                    1990
_chemical_compound_source        'Francon quarry, Montreal, Quebec, Canada'
_chemical_formula_sum            'C H5 Na2 O10 P Zr'
_chemical_name_mineral           Voggite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.19
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.261
_cell_length_b                   6.561
_cell_length_c                   11.757
_cell_volume                     848.686
_database_code_amcsd             0014492
_exptl_crystal_density_diffrn    2.702
_cod_original_formula_sum        'Na2 Zr P C O10 H5'
_cod_database_code               9009476
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.52260 0.24340 0.16950 0.03610 Na 0
Zr 0.15686 0.00000 0.04209 0.00621 Zr 0
P 0.24436 0.50000 0.12768 0.00760 P 0
C 0.29100 0.00000 -0.08550 0.01254 C 0
O1 0.17490 0.31350 0.05010 0.01305 O 0
O2 0.26240 0.00000 0.24390 0.01229 O 0
O3 0.37560 0.50000 0.14450 0.01431 O 0
O4 0.65210 0.00000 0.15160 0.02191 O 0
O5 0.34120 0.00000 0.03780 0.01558 O 0
O6 0.17210 0.00000 -0.13700 0.01887 O 0
O-H 0.01810 0.00000 0.10620 0.01077 O 1
Wat1 0.50850 0.00000 0.30370 0.02406 O 2
Wat2 0.63040 0.50000 0.10300 0.02419 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
;
2023-05-10T18:51:48+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 0014492
