#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/47/9014798.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_9014798
loop_
_publ_author_name
'Tait, K. T.'
'Barkley, M. C.'
'Thompson, R. M.'
'Origlieri, M. J.'
'Evans, S. H.'
'Prewitt, C. T.'
'Yang, H.'
_publ_section_title
;
 Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada,
 and its structural relationship with whitlockite-type compounds
 Sample number R070654
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1078
_journal_paper_doi               10.3749/canmin.49.4.1065
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Tip Top mine, South Dakota, USA'
_chemical_formula_sum            'Al0.04 Ca9 F0.84 H0.16 Mg0.96 O27.16 P6.97'
_chemical_name_mineral           Bobdownsite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3394
_cell_length_b                   10.3394
_cell_length_c                   37.0836
_cell_volume                     3433.232
_database_code_amcsd             0018922
_exptl_crystal_density_diffrn    3.052
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 (Mg.96 Al.04) P6.97 O27.16 (F.84 H.16)'
_cod_database_code               9014798
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,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+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
Ca1 0.29139 0.15560 0.67238 1.00000 0.02147 Ca 0
Ca2 0.28027 0.14660 0.56521 1.00000 0.01020 Ca 0
Ca3 0.38790 0.18026 0.76766 1.00000 0.01073 Ca 0
Mg 0.00000 0.00000 -0.00029 0.96000 0.01249 Mg 0
Al 0.00000 0.00000 -0.00029 0.04000 0.01249 Al 0
P1A 0.00000 0.00000 0.75328 0.81000 0.01100 P 0
P1B 0.00000 0.00000 0.73141 0.16000 0.00938 P 0
P2 0.31797 0.14350 0.86408 1.00000 0.00896 P 0
P3 0.35050 0.15790 0.96726 1.00000 0.00905 P 0
O1 0.27505 0.09304 0.82489 1.00000 0.01846 O 0
O2 0.24781 0.23355 0.87747 1.00000 0.01510 O 0
O3 0.27316 0.00185 0.88617 1.00000 0.01185 O 0
O4 0.48916 0.24185 0.86830 1.00000 0.01220 O 0
O5 0.40357 0.19701 0.00671 1.00000 0.01662 O 0
O6 0.39911 0.04845 0.95381 1.00000 0.01399 O 0
O7 0.41528 0.30367 0.94631 1.00000 0.01594 O 0
O8 0.17901 0.07881 0.96363 1.00000 0.01181 O 0
F9 0.00000 0.00000 0.79715 0.84000 0.04541 F 0
O-H9 0.00000 0.00000 0.79715 0.16000 0.04541 O 1
O10 -0.02014 0.12977 0.74149 1.00000 0.01912 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:31+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 0018922
2 ROD 1000119
3 ROD 1000179
4 ROD 1000295
5 ROD 1000324
6 ROD 1000431
7 ROD 1000472
8 ROD 1000477
9 ROD 1000609
10 ROD 1000618
11 ROD 1000641
