#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015248.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_9015248
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
;
_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        'Palermo #1 quarry, New Hampshire, USA'
_chemical_formula_sum            'Al0.02 Ca9 Fe0.35 H Mg0.62 Mn0.02 O28 P7'
_chemical_name_mineral           Whitlockite
_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                   10.3590
_cell_length_b                   10.3590
_cell_length_c                   37.0857
_cell_volume                     3446.456
_database_code_amcsd             0018920
_exptl_crystal_density_diffrn    3.072
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 Mg.62 Fe.35 Mn.02 Al.02 P7 O28 H'
_cod_database_code               9015248
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 0.29278 0.15662 0.67220 1.00000 0.02062 Ca 0
Ca2 0.28035 0.14623 0.56520 1.00000 0.00930 Ca 0
Ca3 0.38769 0.18008 0.76765 1.00000 0.00975 Ca 0
Mg 0.00000 0.00000 -0.00028 0.62000 0.00842 Mg 0
Fe 0.00000 0.00000 -0.00028 0.35000 0.00842 Fe 0
Mn 0.00000 0.00000 -0.00028 0.02000 0.00842 Mn 0
Al 0.00000 0.00000 -0.00028 0.02000 0.00842 Al 0
P1A 0.00000 0.00000 0.75326 0.85000 0.01108 P 0
P1B 0.00000 0.00000 0.73176 0.15000 0.00001 P 0
P2 0.31690 0.14343 0.86428 1.00000 0.00802 P 0
P3 0.35083 0.15788 0.96718 1.00000 0.00818 P 0
O1 0.27579 0.09357 0.82513 1.00000 0.01713 O 0
O2 0.24620 0.23279 0.87771 1.00000 0.01379 O 0
O3 0.27237 0.00161 0.88627 1.00000 0.01107 O 0
O4 0.48768 0.24153 0.86884 1.00000 0.01190 O 0
O5 0.40292 0.19613 0.00664 1.00000 0.01408 O 0
O6 0.39991 0.04894 0.95358 1.00000 0.01285 O 0
O7 0.41667 0.30451 0.94644 1.00000 0.01458 O 0
O8 0.17933 0.07942 0.96326 1.00000 0.01118 O 0
O-H9 0.00000 0.00000 0.79758 0.85000 0.03592 O 1
O-H9B 0.00000 0.00000 0.68932 0.15000 0.02042 O 1
O10 -0.01931 0.12946 0.74202 1.00000 0.01738 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
;
2023-05-10T18:55:54+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 0018920
