#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017740.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_9017740
loop_
_publ_author_name
'Pekov, I. V.'
'Koshlyakova, N. N.'
'Agakhanov, A. A.'
'Zubkova, N. V.'
'Belakovskiy, D. I.'
'Vigasina, M. F.'
'Turchkova, A. G.'
'Sidorov, E. G.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 New arsenate minerals from the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka,
 Russia. XV. Calciojohillerite, NaCaMgMg2(AsO4)3, a member of the alluaudite group
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              215
_journal_page_last               223
_journal_volume                  85
_journal_year                    2021
_chemical_compound_source
'Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum
'Al0.05 As2.85 Ca0.7 Cu0.02 Fe0.25 K0.01 Mg2.65 Mn0.05 Na1.24 O12 P0.15'
_chemical_name_mineral           Calciojohillerite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.425
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8405
_cell_length_b                   12.7836
_cell_length_c                   6.69165
_cell_volume                     936.282
_database_code_amcsd             0020958
_exptl_crystal_density_diffrn    3.908
_cod_data_source_file            inputs/fixed/downloads/18/18647.cif
_cod_data_source_block           18647
_cod_original_formula_sum
'Ca.7 Na1.24 Cu.02 K.01 Mg2.65 Mn.05 Fe.25 Al.05 (As2.85 P.15) O12'
_cod_database_code               9017740
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
CaA1 0.50000 0.00000 0.00000 0.70000 0.01920 Ca 0
NaA1 0.50000 0.00000 0.00000 0.25000 0.01920 Na 0
CuA1* 0.00000 0.50270 0.25000 0.02000 0.00600 Cu 0
NaA2* 0.00000 -0.00980 0.25000 0.99000 0.02610 Na 0
KA2* 0.00000 -0.00980 0.25000 0.01000 0.02610 K 0
MgM1 0.00000 0.26340 0.25000 0.95000 0.00760 Mg 0
MnM1 0.00000 0.26340 0.25000 0.05000 0.00760 Mn 0
MgM2 0.28625 0.65740 0.37724 0.85000 0.00519 Mg 0
FeM2 0.28625 0.65740 0.37724 0.12500 0.00519 Fe 0
AlM2 0.28625 0.65740 0.37724 0.02500 0.00519 Al 0
As1 0.00000 0.71086 0.25000 0.95000 0.00595 As 0
P1 0.00000 0.71086 0.25000 0.05000 0.00595 P 0
As2 0.23151 0.88687 0.12070 0.95000 0.00563 As 0
P2 0.23151 0.88687 0.12070 0.05000 0.00563 P 0
O1 0.46311 0.71706 0.52390 1.00000 0.01010 O 0
O2 0.10889 0.62355 0.26290 1.00000 0.01500 O 0
O3 0.34097 0.67044 0.12140 1.00000 0.00960 O 0
O4 0.11777 0.39710 0.31990 1.00000 0.01110 O 0
O5 0.21645 0.81611 0.32040 1.00000 0.01060 O 0
O6 0.33719 0.50319 0.39580 1.00000 0.01140 O 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
;
2023-05-23T09:21:31+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'NaA2'' -> 'NaA2*'
'KA2'' -> 'KA2*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020958
