#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015471.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_9015471
loop_
_publ_author_name
'Yang, H.'
'Sun, H. J.'
'Downs, R. T.'
_publ_section_title
;
 Hazenite, KNaMg2(PO4)2*14H2O, a new biologically related phosphate mineral,
 from Mono Lake, California, U.S.A.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              675
_journal_page_last               681
_journal_paper_doi               10.2138/am.2011.3668
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Mono Lake, California, USA'
_chemical_formula_sum            'H28 K Mg2 Na O22 P2'
_chemical_name_mineral           Hazenite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9349
_cell_length_b                   25.1737
_cell_length_c                   11.2195
_cell_volume                     1958.668
_database_code_amcsd             0018338
_exptl_crystal_density_diffrn    1.875
_cod_original_formula_sum        'K Na Mg2 P2 O22 H28'
_cod_database_code               9015471
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-x,-y,-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
K 0.75000 0.22160 0.50140 0.04010 K 0
Na 0.75000 0.00040 0.92590 0.03540 Na 0
Mg1 0.75000 0.95430 0.63880 0.01550 Mg 0
Mg2 0.75000 0.22370 0.83660 0.01690 Mg 0
P1 0.25000 0.12810 0.72190 0.01380 P 0
P2 0.75000 0.12720 0.22010 0.01310 P 0
O1 0.25000 0.13580 0.85840 0.02640 O 0
O2 0.25000 0.18280 0.66080 0.02410 O 0
O3 0.43170 0.09760 0.68590 0.02230 O 0
O4 0.75000 0.06730 0.19450 0.02480 O 0
O5 0.75000 0.13800 0.35460 0.02170 O 0
O6 0.93150 0.15190 0.16300 0.02130 O 0
OW7 0.75000 0.00950 0.50680 0.03090 O 0
OW8 0.75000 0.89440 0.76140 0.03630 O 0
OW9 0.53490 0.91610 0.54460 0.02550 O 0
OW10 0.95780 0.99470 0.73750 0.02440 O 0
OW11 0.53590 0.24930 0.72310 0.03080 O 0
OW12 0.96620 0.19660 0.94890 0.02640 O 0
OW13 0.75000 0.15540 0.73050 0.03040 O 0
OW14 0.75000 0.29750 0.92560 0.04050 O 0
OW15 0.01000 0.05970 0.98230 0.03440 O 0
H11 0.84100 0.02600 0.48400 ? H 0
H21 0.85000 0.87900 0.79000 ? H 0
H31 0.45400 0.89600 0.57200 ? H 0
H32 0.54900 0.90900 0.46700 ? H 0
H41 0.05700 0.97700 0.75800 ? H 0
H42 0.99900 0.02300 0.72300 ? H 0
H51 0.45000 0.23000 0.70700 ? H 0
H52 0.50300 0.27800 0.71400 ? H 0
H61 0.94000 0.18100 0.01700 ? H 0
H62 0.05100 0.17900 0.92100 ? H 0
H71 0.84700 0.13500 0.72200 ? H 0
H81 0.75000 0.32700 0.89000 ? H 0
H82 0.75000 0.30500 0.00300 ? H 0
H91 0.05700 0.08000 0.94600 ? H 0
H92 0.95400 0.07600 0.03900 ? H 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
;
2023-05-10T18:56:06+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 0018338
