#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012415.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_9012415
loop_
_publ_author_name
'Gopal, R.'
'Calvo, C.'
'Ito, J.'
'Sabine, W. K.'
_publ_section_title
;
 Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              1155
_journal_page_last               1164
_journal_paper_doi               10.1139/v74-181
_journal_volume                  52
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca9 H Mg 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                   10.350
_cell_length_b                   10.350
_cell_length_c                   37.085
_cell_volume                     3440.405
_database_code_amcsd             0012160
_exptl_crystal_density_diffrn    3.043
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 Mg P7 (O28 H)'
_cod_database_code               9012415
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
CaIB 0.02510 0.01470 0.01410 0.01450 -0.00980 -0.00700
CaIIB1 0.00890 0.00840 0.00780 0.00440 -0.00100 -0.00130
CaIIB2 0.00910 0.00790 0.00810 0.00400 -0.00180 0.00020
Mg 0.00680 0.00680 0.00800 0.00340 0.00000 0.00000
PA 0.00790 0.00790 0.01130 0.00395 0.00000 0.00000
PB1 0.00700 0.00620 0.00610 0.00320 0.00030 0.00000
PB2 0.00560 0.00550 0.00550 0.00190 0.00060 0.00110
OHIA 0.03100 0.03100 0.00800 0.01550 0.00000 0.00000
OIIA 0.01700 0.00900 0.01800 0.00900 0.00700 0.00500
OIB1 0.01700 0.01600 0.00600 0.00900 0.00100 -0.00100
OIIB1 0.01200 0.01100 0.01100 0.00900 0.00000 -0.00100
OIIB3 0.01100 0.00800 0.00800 0.00400 0.00000 0.00100
OIIB5 0.00500 0.01000 0.01400 0.00500 0.00400 0.00200
OIB2 0.01200 0.01100 0.00600 0.00500 -0.00200 -0.00100
OIIB2 0.00700 0.01400 0.00900 0.00700 0.00000 0.00000
OIIB4 0.01300 0.01000 0.01100 0.00300 0.00000 0.00200
OIIB6 0.01000 0.01200 0.00800 0.00800 0.00000 -0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaIB 0.29510 0.15800 0.67200 Ca 0
CaIIB1 0.28100 0.14680 0.56480 Ca 0
CaIIB2 0.38800 0.18000 0.76760 Ca 0
Mg 0.00000 0.00000 0.00000 Mg 0
PA 0.00000 0.00000 0.75310 P 0
PB1 0.31800 0.14330 0.86410 P 0
PB2 0.35110 0.15780 0.96740 P 0
O-HIA 0.00000 0.00000 0.79570 O 0
OIIA -0.02190 0.12900 0.74070 O 0
OIB1 0.27580 0.09100 0.82500 O 0
OIIB1 0.24770 0.23340 0.87730 O 0
OIIB3 0.27360 0.00250 0.88660 O 0
OIIB5 0.48920 0.24210 0.86850 O 0
OIB2 0.40630 0.19800 0.00650 O 0
OIIB2 0.39940 0.04770 0.95390 O 0
OIIB4 0.41510 0.30370 0.94600 O 0
OIIB6 0.17810 0.07820 0.96430 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:07+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 0012160