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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002432
loop_
_publ_author_name
'Fleet M E'
'Liu X'
'Pan Y'
_publ_section_title
;
 Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
 Uptake, site preference, and degradation of monoclinic structure
 Sample: Nd-ClAp
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1437
_journal_page_last               1446
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca4.822 Nd.092 Na.087 P3 O12 Cl2'
_chemical_name_mineral           Chlorapatite
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.6474
_cell_length_b                   9.6474
_cell_length_c                   6.7747
_cell_volume                     546.061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-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 0.00280 0.98300 0.01431
Nd1 0.66667 0.33333 0.00280 0.01720 0.01431
Ca2 0.00310 0.25786 0.25000 0.95200 0.01532
Na2 0.00310 0.25786 0.25000 0.02900 0.01532
Nd2 0.00310 0.25786 0.25000 0.01910 0.01532
P 0.37501 0.40740 0.25000 1.00000 0.01343
O1 0.49160 0.34290 0.25000 1.00000 0.01912
O2 0.46590 0.59330 0.25000 1.00000 0.01925
O3 0.26670 0.35290 0.06780 1.00000 0.02495
Cl 0.00000 0.00000 0.44800 1.00000 0.02824