#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/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_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.03703 0.01956 0.01715 0.02116 -0.01176 -0.00842
Ca2 0.01097 0.01029 0.01016 0.00593 -0.00061 -0.00140
Ca3 0.01209 0.00913 0.01070 0.00510 -0.00259 -0.00070
Mg 0.01252 0.01252 0.01243 0.00626 0.00000 0.00000
Al 0.01252 0.01252 0.01243 0.00626 0.00000 0.00000
P1A 0.00840 0.00840 0.01621 0.00420 0.00000 0.00000
P1B 0.01074 0.01074 0.00667 0.00537 0.00000 0.00000
P2 0.00915 0.00936 0.00915 0.00521 0.00044 0.00073
P3 0.00874 0.00979 0.00828 0.00439 0.00021 0.00074
O1 0.02380 0.02091 0.01092 0.01135 -0.00044 -0.00017
O2 0.01753 0.01909 0.01519 0.01403 0.00250 0.00070
O3 0.01122 0.00976 0.01197 0.00331 0.00188 0.00224
O4 0.00818 0.00880 0.01811 0.00310 0.00257 0.00179
O5 0.02488 0.01931 0.00850 0.01316 -0.00182 -0.00105
O6 0.01460 0.01805 0.01320 0.01109 -0.00099 -0.00180
O7 0.01513 0.01249 0.01589 0.00367 0.00007 0.00322
O8 0.00827 0.01062 0.01572 0.00412 0.00081 0.00022
F9 0.04343 0.04343 0.04937 0.02171 0.00000 0.00000
O-H9 0.04343 0.04343 0.04937 0.02171 0.00000 0.00000
O10 0.01766 0.01132 0.02970 0.00825 0.00700 0.00498
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 0.29139 0.15560 0.67238 1.00000 0.02147
Ca2 0.28027 0.14660 0.56521 1.00000 0.01020
Ca3 0.38790 0.18026 0.76766 1.00000 0.01073
Mg 0.00000 0.00000 -0.00029 0.96000 0.01249
Al 0.00000 0.00000 -0.00029 0.04000 0.01249
P1A 0.00000 0.00000 0.75328 0.81000 0.01100
P1B 0.00000 0.00000 0.73141 0.16000 0.00938
P2 0.31797 0.14350 0.86408 1.00000 0.00896
P3 0.35050 0.15790 0.96726 1.00000 0.00905
O1 0.27505 0.09304 0.82489 1.00000 0.01846
O2 0.24781 0.23355 0.87747 1.00000 0.01510
O3 0.27316 0.00185 0.88617 1.00000 0.01185
O4 0.48916 0.24185 0.86830 1.00000 0.01220
O5 0.40357 0.19701 0.00671 1.00000 0.01662
O6 0.39911 0.04845 0.95381 1.00000 0.01399
O7 0.41528 0.30367 0.94631 1.00000 0.01594
O8 0.17901 0.07881 0.96363 1.00000 0.01181
F9 0.00000 0.00000 0.79715 0.84000 0.04541
O-H9 0.00000 0.00000 0.79715 0.16000 0.04541
O10 -0.02014 0.12977 0.74149 1.00000 0.01912
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018922