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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/64/1536431.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_1536431
loop_
_publ_author_name
'Karpov, A.S.'
'Nuss, J.'
'Jansen, M.'
'Kazin, P.E.'
'Tret'yakov, Yu.D.'
_publ_section_title
;
 Synthesis, crystal structure and properties of calcium and barium
 hydroxyapatites containing copper ions in hexagonal channels
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1277
_journal_page_last               1283
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'Ba5 Cu0.3 H0.12 O12.86 P3'
_chemical_name_systematic        'Ba5 Cu0.3 (P O4)3 (O H)0.12 O0.74'
_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                   10.2073
_cell_length_b                   10.2073
_cell_length_c                   7.7401
_cell_volume                     698.392
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Karpov_SSSCFJ_2003_970.cif
_cod_data_source_block           H0.12Ba5Cu0.3O12.86P3
_cod_original_cell_volume        698.3915
_cod_original_formula_sum        'H0.12 Ba5 Cu0.3 O12.86 P3'
_cod_database_code               1536431
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
O1 O-2 0.3431 0.4823 0.25 1 0.0
Cu1 Cu+2 0 0 0 0.304 0.0
Ba2 Ba+2 0.01886 0.26244 0.25 1 0.0
O4 O-2 0 0 0.19 0.43 0.0
P1 P+5 0.4015 0.3688 0.25 1 0.0
Ba1 Ba+2 0.3333 0.6667 5e-05 1 0.0
O2 O-2 0.5772 0.4589 0.25 1 0.0
O3 O-2 0.347 0.2674 0.0889 1 0.0
