#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017813.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_9017813
loop_
_publ_author_name
'Krivovichev, S. V.'
'Chernyatieva, A. P.'
'Britvin, S. N.'
'Yakovenchuk, V. N.'
_publ_section_title
;
 The crystal structure of girvasite, NaCa2Mg3(PO4)3(CO3)(H2O)6, a complex
 phosphate-carbonate hydrate based upon electroneutral heteropolyhedral layers
 Note: T = 173 K
;
_journal_name_full               'Russian Geology and Geophysics'
_journal_page_first              155
_journal_page_last               163
_journal_volume                  56
_journal_year                    2015
_chemical_compound_source
'Zhelezny mine, Kovdor massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C H12 Ca2 Mg3 Na O21 P3'
_chemical_name_mineral           Girvasite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.624
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4784
_cell_length_b                   12.2313
_cell_length_c                   21.3494
_cell_volume                     1691.674
_database_code_amcsd             0020967
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    2.470
_cod_data_source_file            inputs/fixed/downloads/19/19876.cif
_cod_data_source_block           19876
_cod_original_formula_sum        'Na Ca2 Mg3 P3 C O21 H12'
_cod_database_code               9017813
loop_
_space_group_symop_operation_xyz
x,y,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
Na 0.14773 0.20757 0.10527 0.00967 Na 0
Ca1 0.43801 0.02010 0.24993 0.00498 Ca 0
Ca2 0.67971 0.25007 0.34862 0.00569 Ca 0
Mg1 0.94562 0.15856 0.71836 0.00452 Mg 0
Mg2 0.62007 0.07221 0.11156 0.00610 Mg 0
Mg3 0.25003 0.02842 0.63224 0.00447 Mg 0
P1 0.43834 0.23332 0.71983 0.00503 P 0
P2 0.90536 0.07165 0.23088 0.00465 P 0
P3 0.75175 0.03410 0.59453 0.00535 P 0
C 0.70530 0.03834 0.91051 0.00700 C 0
O1 0.27129 0.14992 0.69957 0.00614 O 0
O2 0.56724 0.00685 0.63779 0.00730 O 0
O3 0.91068 0.00191 0.75458 0.00650 O 0
O4 0.47074 0.18180 0.16814 0.00730 O 0
O5 0.37361 0.20668 0.28045 0.00720 O 0
O6 0.76394 0.00945 0.18514 0.00700 O 0
O7 0.97151 0.17966 0.20125 0.00680 O 0
O8 0.77604 0.08853 0.29220 0.00640 O 0
O9 0.63732 0.17091 0.73697 0.00642 O 0
O10 0.93679 0.08097 0.63212 0.00660 O 0
O11 0.17690 0.07033 0.43966 0.00740 O 0
O12 0.68505 0.12025 0.54579 0.00730 O 0
Ow13 0.02777 0.19752 0.81492 0.00770 O 0
O14 0.33790 0.05346 0.06098 0.00760 O 0
Ow15 0.79611 0.17783 0.05795 0.00920 O 0
O16 0.60557 0.05677 0.85916 0.00710 O 0
Ow17 0.23630 0.05055 0.94354 0.00820 O 0
Ow18 0.79694 0.11022 0.42313 0.00750 O 0
O19 0.82946 0.10907 0.93232 0.00880 O 0
Ow20 0.28478 0.13485 0.55629 0.00830 O 0
Ow21 0.42020 0.24607 0.42432 0.01120 O 0
H131 0.13100 0.23600 0.80910 0.02400 H 0
H132 0.07900 0.14100 0.82490 0.02800 H 0
H151 0.75200 0.24900 0.05750 0.04300 H 0
H152 0.79700 0.15700 0.01930 0.04300 H 0
H171 0.26300 0.05400 0.98290 0.03700 H 0
H172 0.11300 0.06200 0.93930 0.02100 H 0
H181 0.92100 0.10500 0.43030 0.04500 H 0
H182 0.74000 0.11600 0.45630 0.05300 H 0
H201 0.40300 0.13500 0.54960 0.02000 H 0
H202 0.23300 0.10900 0.52220 0.02700 H 0
H211 0.35700 0.30000 0.42890 0.01800 H 0
H212 0.32800 0.18700 0.42720 0.02100 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:47:13+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 0020967
