#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017142.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_9017142
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Nash, B. P.'
'Jensen, M.'
'Nikischer, T.'
_publ_section_title
;
 Apexite, NaMg(PO4)*9H2O, a new struvite-type phase with a heteropolyhedral cluster
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2695
_journal_page_last               2701
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Apex mine, Lander County, Nevada, USA'
_chemical_formula_sum            'H18 Mg1.09 Na0.91 O13 P'
_chemical_name_mineral           Apexite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.109
_cell_angle_beta                 102.884
_cell_angle_gamma                105.171
_cell_formula_units_Z            4
_cell_length_a                   6.9296
_cell_length_b                   11.9767
_cell_length_c                   14.9436
_cell_volume                     1160.883
_database_code_amcsd             0020383
_exptl_crystal_density_diffrn    1.742
_cod_data_source_file            inputs/fixed/downloads/05/05863.cif
_cod_data_source_block           05863
_cod_original_formula_sum        'Na.91 Mg1.09 P O13 H18'
_cod_database_code               9017142
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.75380 0.00280 0.99880 0.91000 0.03900 Na 0
Mg1 0.75380 0.00280 0.99880 0.09000 0.03900 Mg 0
Na2 0.98960 0.40030 0.58450 0.91000 0.03380 Na 0
Mg2 0.98960 0.40030 0.58450 0.09000 0.03380 Mg 0
Mg3 0.85280 0.11630 0.60609 1.00000 0.02280 Mg 0
Mg4 0.20120 0.58290 0.79178 1.00000 0.02450 Mg 0
P1 0.70510 0.73255 0.66342 1.00000 0.01870 P 0
P2 0.48590 0.24050 0.76778 1.00000 0.02090 P 0
O1 0.52960 0.78630 0.62690 1.00000 0.02420 O 0
O2 0.89350 0.78560 0.62440 1.00000 0.02640 O 0
O3 0.62950 0.59920 0.63700 1.00000 0.02390 O 0
O4 0.77350 0.75650 0.77050 1.00000 0.02910 O 0
O5 0.43290 0.10760 0.76400 1.00000 0.02720 O 0
O6 0.34810 0.28500 0.81970 1.00000 0.03150 O 0
O7 0.44930 0.27870 0.66950 1.00000 0.03130 O 0
O8 0.71450 0.29640 0.81810 1.00000 0.02440 O 0
OW9 0.95740 0.22190 0.72560 1.00000 0.04080 O 0
H9A 0.08500 0.24200 0.76100 1.00000 0.06100 H 0
H9B 0.87700 0.23700 0.76100 1.00000 0.06100 H 0
OW10 0.74780 0.00780 0.48700 1.00000 0.03410 O 0
H10A 0.63000 0.00100 0.44600 1.00000 0.05100 H 0
H10B 0.82400 -0.02100 0.45500 1.00000 0.05100 H 0
OW11 0.61220 0.01500 0.65180 1.00000 0.03150 O 0
H11A 0.58400 -0.06100 0.65100 1.00000 0.04700 H 0
H11B 0.55800 0.04200 0.69400 1.00000 0.04700 H 0
OW12 0.04620 0.01410 0.65500 1.00000 0.03170 O 0
H12A 0.00300 -0.06200 0.65200 1.00000 0.04800 H 0
H12B 0.16500 0.04100 0.69200 1.00000 0.04800 H 0
OW13 0.08590 0.22360 0.55500 1.00000 0.02780 O 0
H13A 0.09700 0.21300 0.49800 1.00000 0.04200 H 0
H13B 0.21100 0.24000 0.59200 1.00000 0.04200 H 0
OW14 0.67260 0.22730 0.55640 1.00000 0.03030 O 0
H14A 0.60100 0.22400 0.49900 1.00000 0.04500 H 0
H14B 0.59400 0.24200 0.59300 1.00000 0.04500 H 0
OW15 0.20590 0.70140 0.69870 1.00000 0.05410 O 0
H15A 0.31200 0.72800 0.67400 1.00000 0.08100 H 0
H15B 0.10200 0.72400 0.66700 1.00000 0.08100 H 0
OW16 0.21020 0.45990 0.88420 1.00000 0.03660 O 0
H16A 0.27200 0.40700 0.87700 1.00000 0.05500 H 0
H16B 0.20600 0.47000 0.94200 1.00000 0.05500 H 0
OW17 0.94050 0.33150 0.13180 1.00000 0.03700 O 0
H17A 0.04900 0.31200 0.16600 1.00000 0.05500 H 0
H17B 0.89100 0.28000 0.08200 1.00000 0.05500 H 0
OW18 0.31720 0.48550 0.70950 1.00000 0.02610 O 0
H18A 0.36000 0.42200 0.72300 1.00000 0.03900 H 0
H18B 0.41300 0.52500 0.68000 1.00000 0.03900 H 0
OW19 0.50360 0.66500 0.86340 1.00000 0.04660 O 0
H19A 0.58900 0.67100 0.82500 1.00000 0.07000 H 0
H19B 0.51500 0.74000 0.87800 1.00000 0.07000 H 0
OW20 0.90060 0.48370 0.72120 1.00000 0.02750 O 0
H20A 0.84200 0.43500 0.75600 1.00000 0.04100 H 0
H20B 0.80500 0.51400 0.69100 1.00000 0.04100 H 0
OW21 0.71990 -0.19400 0.02420 1.00000 0.03720 O 0
H21A 0.84100 -0.20900 0.03800 1.00000 0.05600 H 0
H21B 0.67000 -0.21600 0.07300 1.00000 0.05600 H 0
OW22 0.86930 0.20000 0.96910 1.00000 0.03430 O 0
H22A 0.84200 0.24300 0.92300 1.00000 0.05100 H 0
H22B 0.00000 0.21300 0.98700 1.00000 0.05100 H 0
OW23 0.57660 0.04840 0.11050 1.00000 0.04030 O 0
H23A 0.64000 0.11400 0.14800 1.00000 0.06000 H 0
H23B 0.56200 -0.00700 0.14900 1.00000 0.06000 H 0
OW24 0.92680 -0.03270 0.87720 1.00000 0.04190 O 0
H24A 0.89200 -0.10100 0.84200 1.00000 0.06300 H 0
H24B 0.92200 0.02000 0.83600 1.00000 0.06300 H 0
OW25 0.76610 0.50040 0.50140 1.00000 0.03280 O 0
H25A 0.64600 0.46800 0.46100 1.00000 0.04900 H 0
H25B 0.73000 0.54000 0.54400 1.00000 0.04900 H 0
OW26 0.25750 0.49810 0.07300 1.00000 0.03990 O 0
H26A 0.29100 0.57000 0.10000 1.00000 0.06000 H 0
H26B 0.15200 0.45700 0.09200 1.00000 0.06000 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
;
2023-05-10T18:57:46+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 0020383
