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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$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
 Locality: synthetic
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              1155
_journal_page_last               1164
_journal_volume                  52
_journal_year                    1974
_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_length_a                   10.350
_cell_length_b                   10.350
_cell_length_c                   37.085
_cell_volume                     3440.405
_exptl_crystal_density_diffrn    3.043
_[local]_cod_cif_authors_sg_H-M  'R 3 c'
_[local]_cod_chemical_formula_sum_orig 'Ca9 Mg P7 (O28 H)'
_cod_database_code               9012415
loop_
_symmetry_equiv_pos_as_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
CaIB 0.29510 0.15800 0.67200
CaIIB1 0.28100 0.14680 0.56480
CaIIB2 0.38800 0.18000 0.76760
Mg 0.00000 0.00000 0.00000
PA 0.00000 0.00000 0.75310
PB1 0.31800 0.14330 0.86410
PB2 0.35110 0.15780 0.96740
O-HIA 0.00000 0.00000 0.79570
OIIA -0.02190 0.12900 0.74070
OIB1 0.27580 0.09100 0.82500
OIIB1 0.24770 0.23340 0.87730
OIIB3 0.27360 0.00250 0.88660
OIIB5 0.48920 0.24210 0.86850
OIB2 0.40630 0.19800 0.00650
OIIB2 0.39940 0.04770 0.95390
OIIB4 0.41510 0.30370 0.94600
OIIB6 0.17810 0.07820 0.96430
_journal_paper_doi 10.1139/v74-181