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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016659.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_9016659
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 R050109
;
_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        'Big Fish River, Yukon Territory, Canada'
_chemical_formula_sum            'Al0.11 Ca8.76 F Fe0.17 Mg0.72 Na0.24 O27 P7'
_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_length_a                   10.3224
_cell_length_b                   10.3224
_cell_length_c                   37.0700
_cell_formula_units_Z            6
_cell_volume                     3420.697
_database_code_amcsd             0018921
_exptl_crystal_density_diffrn    3.071
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca8.76 Na.24 Mg.72 Fe.17 Al.11 P7 O27 F'
_cod_database_code               9016659
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
Ca1 0.29204 0.15618 0.67232 0.92000 0.01975
Na1 0.29204 0.15618 0.67232 0.08000 0.01975
Ca2 0.28036 0.14639 0.56518 1.00000 0.00958
Ca3 0.38693 0.17961 0.76766 1.00000 0.01023
Mg 0.00000 0.00000 -0.00027 0.72000 0.00926
Fe3+ 0.00000 0.00000 -0.00027 0.13000 0.00926
Al 0.00000 0.00000 -0.00027 0.11000 0.00926
Fe2+ 0.00000 0.00000 -0.00027 0.04000 0.00926
P1A 0.00000 0.00000 0.75327 0.85000 0.01079
P1B 0.00000 0.00000 0.73224 0.15000 0.00310
P2 0.31741 0.14328 0.86398 1.00000 0.00838
P3 0.35016 0.15739 0.96736 1.00000 0.00808
O1 0.27457 0.09214 0.82483 1.00000 0.01685
O2 0.24800 0.23372 0.87773 1.00000 0.01460
O3 0.27343 0.00192 0.88653 1.00000 0.01074
O4 0.48946 0.24182 0.86809 1.00000 0.01222
O5 0.40343 0.19661 0.00672 1.00000 0.01499
O6 0.39835 0.04735 0.95383 1.00000 0.01252
O7 0.41548 0.30324 0.94638 1.00000 0.01468
O8 0.17792 0.07889 0.96373 1.00000 0.01169
O9 -0.01911 0.12994 0.74208 1.00000 0.01860
F1A 0.00000 0.00000 0.79710 0.85000 0.04092
F1B 0.00000 0.00000 0.68929 0.15000 0.01688
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018921
