#------------------------------------------------------------------------------
#$Date: 2023-12-05 18:05:07 +0200 (Tue, 05 Dec 2023) $
#$Revision: 288043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017336.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_9017336
loop_
_publ_author_name
'Kruger, B.'
'Kruger, H.'
'Galuskin, E. V.'
'Galuskina, I. O.'
'Vapnik, Y.'
'Olieric, V.'
'Pauluhn, A.'
_publ_section_title
;
 Aravaite, Ba2Ca18(SiO4)6(PO4)3(CO3)F3O: modular structure and disorder
 of a new mineral with single and triple antiperovskite layers
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              492
_journal_page_last               501
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        'Hatrurim Complex, Arad, Israel'
_chemical_formula_sum
'C2.3 Ba3 Ca26.433 F10.375 Na0.567 O68.375 P7.4 Si13'
_chemical_name_mineral           Aravaite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.12550
_cell_length_b                   7.12550
_cell_length_c                   66.2902
_cell_volume                     2914.813
_database_code_amcsd             0020953
_exptl_crystal_density_diffrn    3.871
_cod_data_source_file            inputs/fixed/downloads/11/11593.cif
_cod_data_source_block           11593
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Ba3 Ca26.433 Na.567 Si13 P7.4 C2.3 O68.375 F10.375'
_cod_database_code               9017336
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ba1 0.00000 0.00000 0.27034 1.00000 0.01400 Ba 0
Ca1 0.49749 0.99499 0.23253 1.00000 0.00660 Ca 0
Ca2 0.98845 0.49422 0.30918 1.00000 0.00860 Ca 0
Ca3 0.48954 0.97909 0.14688 0.93700 0.00580 Ca 0
Na3 0.48954 0.97909 0.14688 0.06300 0.00580 Na 0
SiT1 0.66670 0.33330 0.19130 1.00000 0.00220 Si 0
SiT2 0.33330 0.66670 0.34596 1.00000 0.00150 Si 0
SiT3 0.00000 0.00000 0.21838 1.00000 0.00220 Si 0
PT4 0.66670 0.33330 0.26572 0.94000 0.00630 P 0
PT5p 0.33330 0.66670 0.27450 0.54000 0.00710 P 0
CT5c 0.33330 0.66670 0.27450 0.46000 0.00710 C 0
O1 0.22230 0.77770 0.28273 0.86500 0.01700 O 0
O2 0.33330 0.66670 0.25243 1.00000 0.01200 O 0
O3 0.45780 0.91550 0.35310 1.00000 0.01930 O 0
O4 0.66670 0.33330 0.28903 1.00000 0.01030 O 0
O5 0.54210 0.08420 0.18354 1.00000 0.01010 O 0
O6 0.33330 0.66670 0.32173 1.00000 0.01800 O 0
O7 0.66670 0.33330 0.21597 1.00000 0.00880 O 0
O8 0.74820 0.87410 0.22475 1.00000 0.01110 O 0
O9 0.78340 0.21660 0.25706 1.00000 0.01140 O 0
O10 0.00000 0.00000 0.19203 1.00000 0.00300 O 0
O11 0.33330 0.66670 0.16670 0.53000 0.00200 O 0
F1 0.33330 0.66670 0.16670 0.47000 0.00200 F 0
F2 0.66670 0.33330 0.33330 1.00000 0.01300 F 0
F3 0.33330 0.66670 0.12406 0.99300 0.00820 F 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
;
2023-05-23T09:25:35+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 upstream warning
;Summary formula in the title, in the _chemical_formula_sum data item and
computed from the coordinates are all different. 
;
'Saulius Gra\<zulis' 2023-07-08
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020953
