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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011959.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_9011959
loop_
_publ_author_name
'Kirfel, A.'
'Hamm, H. M.'
'Will, G.'
_publ_section_title
;
 The crystal structure of reinhardbraunsite, Ca5(SiO4)2(OH,F)2, a new mineral
 of the calcio-chondrodite type
 Locality: synthetic
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              137
_journal_page_last               150
_journal_volume                  31
_journal_year                    1983
_chemical_formula_sum            'Ca5 F0.97 H1.26 O9.26 P0.04 Si1.96'
_chemical_name_mineral           Reinhardbraunsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.91
_cell_angle_gamma                90
_cell_length_a                   11.458
_cell_length_b                   5.052
_cell_length_c                   8.840
_cell_volume                     484.093
_exptl_crystal_density_diffrn    2.912
_[local]_cod_chemical_formula_sum_orig 'Ca5 (Si1.96 P.04) O9.26 F.97 H1.26'
_cod_database_code               9011959
_amcsd_database_code             AMCSD#0012411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Cal 0.00780 0.00666 0.00673 0.00000 0.00064 0.00000
Ca2 0.00643 0.00736 0.00687 0.00111 0.00253 0.00056
Ca3 0.00821 0.00769 0.00585 -0.00019 0.00239 0.00049
Si 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032
P 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032
O1 0.00679 0.00921 0.00978 -0.00086 0.00344 -0.00098
O2 0.00804 0.00949 0.00741 0.00111 0.00142 0.00156
O3 0.00976 0.00771 0.00769 0.00011 0.00354 0.00051
O4 0.00988 0.00714 0.01013 0.00255 0.00340 0.00103
F 0.01565 0.02342 0.01942 0.00660 0.00684 0.01265
O5 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139
H 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139
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
Cal 0.50000 0.00000 0.50000 1.00000 0.00747
Ca2 0.16945 0.00424 0.30907 1.00000 0.00671
Ca3 0.38147 0.00820 0.07791 1.00000 0.00722
Si 0.35374 0.57477 0.29738 0.98000 0.00532
P 0.35374 0.57477 0.29738 0.02000 0.00532
O1 0.48484 0.70353 0.29287 1.00000 0.00519
O2 0.24725 0.70627 0.14380 1.00000 0.00545
O3 0.33012 0.70479 0.45571 1.00000 0.00811
O4 0.35234 0.25310 0.29631 1.00000 0.00557
F 0.05421 0.25319 0.09575 0.48500 0.00443
O5 0.05421 0.25319 0.09575 0.63000 0.00545
H 0.02100 0.16900 0.04200 0.63000 0.00545