#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/10/72/2107226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2107226
loop_
_publ_author_name
'Bigi, A.'
'Ripamonti, A.'
'Thomas, S.A.'
'Brueckner, S.'
'Roveri, N.'
'Gazzano, M.'
_publ_section_title
;
 Structure refinements of lead-substituted calcium hydroxyapatite by x-ray
 powder fitting
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              247
_journal_page_last               251
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Ca3.93 H O13 P3 Pb1.07'
_chemical_name_systematic        'Ca3.93 Pb1.07 (P O4)3 (O H)'
_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            2
_cell_length_a                   9.491
_cell_length_b                   9.491
_cell_length_c                   6.953
_cell_volume                     542.409
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Bigi_ASBSDK_1989_683.cif
_cod_data_source_block           H1Ca3.93O13P3Pb1.07
_cod_original_cell_volume        542.4089
_cod_original_formula_sum        'H1 Ca3.93 O13 P3 Pb1.07'
_cod_database_code               2107226
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
Pb2 Pb+2 0.2399 0.9943 0.25 0.3392 0.0
O2 O-2 0.5948 0.4581 0.25 1 0.0
Pb1 Pb+2 0.3333 0.6667 0.0058 0.0345 0.0
O4 O-2 0 0 0.1897 0.5 0.0
O1 O-2 0.3497 0.4985 0.25 1 0.0
O3 O-2 0.3425 0.267 0.0673 1 0.0
Ca2 Ca+2 0.2399 0.9943 0.25 0.6608 0.0
Ca1 Ca+2 0.3333 0.6667 0.0058 0.9655 0.0
P1 P+5 0.4074 0.3727 0.25 1 0.0
