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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004916.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_9004916
loop_
_publ_author_name
'Chakhmouradian, A. R.'
'Hughes, J. M.'
'Rakovan, J. F.'
_publ_section_title
;Fluorcaphite, a second occurrence and detailed structural analysis:
 Simultaneous accommodation of Ca, Sr, Na, LREE in the apatite atomic
 arrangement Sample: Mt. Selsurt, Lovozero, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              735
_journal_page_last               746
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum
'Ca2.45 Ce0.22 F0.958 H0.042 La0.134 Na0.585 Nd0.02 O12.042 P3 Sr1.591'
_chemical_name_mineral           Fluorcaphite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.4456
_cell_length_b                   9.4456
_cell_length_c                   6.9520
_cell_volume                     537.155
_exptl_crystal_density_diffrn    3.754
_[local]_cod_chemical_formula_sum_orig
'Ca2.45 Sr1.591 Na.585 Ce.22 La.134 Nd.02 P3 O12.042 (F.958 H.042)'
_cod_database_code               9004916
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+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
Ca1 0.66667 0.33333 0.00000 0.48000 0.01470
Sr1 0.66667 0.33333 0.00000 0.11500 0.01470
Na1 0.66667 0.33333 0.00000 0.29000 0.01470
Ce1 0.66667 0.33333 0.00000 0.11000 0.01470
La1 0.66667 0.33333 0.00000 0.00500 0.01470
Ca1* 0.66667 0.33333 0.50130 0.57500 0.01140
Na1* 0.66667 0.33333 0.50130 0.29500 0.01140
Ce1* 0.66667 0.33333 0.50130 0.11000 0.01140
Nd1* 0.66667 0.33333 0.50130 0.02000 0.01140
Sr2 0.76156 0.01185 0.25000 0.49200 0.01133
Ca2 0.76156 0.01185 0.25000 0.46500 0.01133
La2 0.76156 0.01185 0.25000 0.04300 0.01133
P 0.60116 -0.36970 0.25220 1.00000 0.00992
O1 0.84353 0.32851 0.25490 1.00000 0.01670
O2 0.41362 -0.46562 0.25370 1.00000 0.01970
O3 0.65320 -0.25910 0.07360 1.00000 0.02060
O3* 0.66510 -0.25730 0.42710 1.00000 0.02440
F 0.00000 0.00000 0.24800 0.95800 0.03720
O-H 0.00000 0.00000 0.24800 0.04200 0.03720