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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/9/01/11/9011161.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_9011161
loop_
_publ_author_name
'Kostiner, E.'
'Rea, J. R.'
_publ_section_title
;
 The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              250
_journal_page_last               253
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Ca9 H Mn 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                   10.438
_cell_length_b                   10.438
_cell_length_c                   37.150
_cell_volume                     3505.291
_exptl_crystal_density_diffrn    3.074
_[local]_cod_cif_authors_sg_H-M  'R 3 c'
_[local]_cod_chemical_formula_sum_orig 'Mn Ca9 P7 O28 H'
_cod_original_cell_volume        3505.290
_cod_database_code               9011161
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
Mn 0.00861 0.00861 0.00909 0.00431 0.00000 0.00000
Ca1 0.03606 0.01884 0.01748 0.02086 -0.01225 -0.00851
Ca2 0.00948 0.00960 0.00979 0.00505 -0.00034 -0.00068
Ca3 0.01151 0.00873 0.00979 0.00530 -0.00221 -0.00085
P1 0.01089 0.01089 0.02657 0.00542 0.00000 0.00000
P2 0.00861 0.00770 0.00979 0.00480 0.00017 0.00034
P3 0.00745 0.00861 0.00839 0.00339 0.00034 0.00068
O1 0.02049 0.01834 0.01119 0.01151 0.00153 0.00170
O2 0.01772 0.01710 0.01678 0.01304 0.00238 0.00051
O3 0.01188 0.00861 0.00979 0.00455 0.00238 0.00340
O4 0.00923 0.00720 0.01888 0.00327 0.00272 0.00034
O5 0.02037 0.01329 0.00979 0.00873 -0.00544 -0.00136
O6 0.01441 0.01631 0.01259 0.01064 -0.00085 -0.00034
O7 0.01668 0.01126 0.01049 0.00352 0.00289 0.00340
O8 0.00807 0.01047 0.01468 0.00377 -0.00051 -0.00187
OH9 0.03568 0.03568 0.02307 0.01784 0.00000 0.00000
O10 0.01697 0.01022 0.02797 0.00936 0.00783 0.00493
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn 0.00000 0.00000 0.00000
Ca1 0.29540 0.15850 0.67216
Ca2 0.28130 0.14640 0.56572
Ca3 0.38740 0.17980 0.76784
P1 0.00000 0.00000 0.75426
P2 0.31660 0.14310 0.86498
P3 0.35240 0.15900 0.96737
O1 0.27980 0.09550 0.82590
O2 0.24490 0.23180 0.87830
O3 0.27080 0.00060 0.88680
O4 0.48680 0.24150 0.87110
O5 0.40170 0.19530 0.00750
O6 0.40200 0.05120 0.95420
O7 0.41740 0.30630 0.94730
O8 0.18170 0.08020 0.96290
O-H9 0.00000 0.00000 0.79720
O10 -0.01820 0.13030 0.74250
_journal_paper_doi 10.1107/S0567740876002690