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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002431.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_9002431
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: La-ClAp
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1437
_journal_page_last               1446
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca4.899 Cl2 La0.052 Na0.05 O12 P3'
_chemical_name_mineral           Chlorapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.6499
_cell_length_b                   9.6499
_cell_length_c                   6.7725
_cell_volume                     546.167
_[local]_cod_chemical_formula_sum_orig 'Ca4.899 Na.05 La.052 P3 O12 Cl2'
_cod_database_code               9002431
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 0.00347 0.96300 0.01596
Na1 0.66667 0.33333 0.00347 0.02500 0.01596
La1 0.66667 0.33333 0.00347 0.01260 0.01596
Ca2 0.00393 0.25895 0.25000 0.99100 0.01482
La2 0.00393 0.25895 0.25000 0.00890 0.01482
P 0.37530 0.40780 0.25000 1.00000 0.01229
O1 0.49170 0.34370 0.25000 1.00000 0.01735
O2 0.46590 0.59260 0.25000 1.00000 0.01786
O3 0.26730 0.35360 0.06770 1.00000 0.02280
Cl 0.00000 0.00000 0.44480 1.00000 0.02191