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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004917.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_9004917
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. Koashva, Khibina complex, Kola Peninsula, northwestern Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              735
_journal_page_last               746
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum
'Ca3.295 Ce0.185 F0.749 H0.251 La0.175 Na0.195 Nd0.066 O12.251 P3 Pr0.04 Sr1.044'
_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                   9.4853
_cell_length_b                   9.4853
_cell_length_c                   6.9862
_cell_volume                     544.344
_exptl_crystal_density_diffrn    3.641
_[local]_cod_chemical_formula_sum_orig
'Ca3.295 Sr1.044 Na.195 La.175 Ce.185 Nd.066 Pr.04 P3 O12.251 (F.749 H.251)'
_cod_database_code               9004917
_amcsd_database_code             AMCSD#0005975
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 -0.00170 0.58500 0.01480
Sr1 0.66667 0.33333 -0.00170 0.21000 0.01480
Na1 0.66667 0.33333 -0.00170 0.19500 0.01480
La1 0.66667 0.33333 -0.00170 0.01000 0.01480
Ca1* 0.66667 0.33333 0.50130 0.88000 0.01240
Ce1* 0.66667 0.33333 0.50130 0.06500 0.01240
Nd1* 0.66667 0.33333 0.50130 0.01500 0.01240
Pr1* 0.66667 0.33333 0.50130 0.04000 0.01240
Sr2 0.76099 0.01279 0.25000 0.27800 0.01182
Ca2 0.76099 0.01279 0.25000 0.61000 0.01182
La2 0.76099 0.01279 0.25000 0.05500 0.01182
Ce2 0.76099 0.01279 0.25000 0.04000 0.01182
Nd2 0.76099 0.01279 0.25000 0.01700 0.01182
P 0.60118 -0.36967 0.25220 1.00000 0.01020
O1 0.84410 0.32860 0.25610 1.00000 0.01760
O2 0.41430 -0.46540 0.24930 1.00000 0.02210
O3 0.65180 -0.26080 0.07260 1.00000 0.02000
O3* 0.66650 -0.25560 0.42500 1.00000 0.03000
F 0.00000 0.00000 0.24600 0.74900 0.05200
O-H 0.00000 0.00000 0.24600 0.25100 0.05200