#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/10/1521036.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_1521036
loop_
_publ_author_name
'Fleet, M.E.'
'Liu, X.-Y.'
'Pan, Y.-M.'
_publ_section_title
;
 Site preference of rare earth elements in hydroxyapatite Ca10 (P O4)6 (O
 H)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              391
_journal_page_last               398
_journal_volume                  149
_journal_year                    2000
_chemical_formula_sum
'Ca9.674 H2 La0.286 Na0.045 O26 P5.784 Si0.216'
_chemical_name_systematic
;
Ca9.674 Na0.045 La0.286 (P0.964 Si0.036 O4)6 (O H)2
;
_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_formula_units_Z            1
_cell_length_a                   9.4341
_cell_length_b                   9.4341
_cell_length_c                   6.8951
_cell_volume                     531.462
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Fleet_JSSCBI_2000_1737.cif
_cod_data_source_block           H2Ca9.674La0.286Na0.045O26P5.784Si0.216
_cod_original_formula_sum
'H2 Ca9.674 La0.286 Na0.045 O26 P5.784 Si0.216'
_cod_database_code               1521036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H1 H+1 0 0 0.031 0.5 0.0
Si1 Si+4 0.36846 0.39826 0.25 0.036 0.0
O1 O-2 0.4845 0.3277 0.25 1 0.0
Na1 Na+1 0.6667 0.3333 0.00127 0.01 0.0
La1 La+3 0.6667 0.3333 0.00127 0.0043 0.0
O2 O-2 0.4648 0.5866 0.25 1 0.0
La2 La+3 0.99162 0.24548 0.25 0.0448 0.0
O3 O-2 0.2576 0.3427 0.0704 1 0.0
P1 P+5 0.36846 0.39826 0.25 0.964 0.0
O4 O-2 0 0 0.195 0.5 0.0
Ca1 Ca+2 0.6667 0.3333 0.00127 0.986 0.0
Ca2 Ca+2 0.99162 0.24548 0.25 0.955 0.0
