#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/67/2106757.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_2106757
loop_
_publ_author_name
'Fernandez, M.E.'
'Ascencio, J.A.'
'Zorrilla-Cangas, C.'
'Garcia-Garcia, R.'
'Reyes-Gasga, J.'
_publ_section_title
;
 New model for the hydroxyapatite - octacalcium phosphate interface
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              175
_journal_page_last               181
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Ca10 H O17 P4'
_chemical_name_systematic        'Ca10 (P O4)4 (O H)'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.13
_cell_angle_beta                 92.13
_cell_angle_gamma                108.36
_cell_formula_units_Z            1
_cell_length_a                   22
_cell_length_b                   9.63
_cell_length_c                   6.87
_cell_volume                     1380.284
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Fernandez_ASBSDK_2003_1893.cif
_cod_data_source_block           H1Ca10O17P4
_cod_original_formula_sum        'H1 Ca10 O17 P4'
_cod_database_code               2106757
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
O5 O 0.006 0.163 0.756 1 0.0
O6 O -0.06 0.658 0.93 1 0.0
O13 O -0.092 -0.026 0.43 1 0.0
O1 O 0.088 0.03 0.567 1 0.0
O11 O -0.008 -0.152 0.25 1 0.0
Ca9 Ca -0.064 0.253 -0.001 1 0.0
Ca6 Ca -0.094 0.625 0.25 1 0.0
O4 O 0.03 0.575 0.75 1 0.0
P4 P -0.051 -0.026 0.25 1 0.0
Ca1 Ca 0.092 0.126 0.25 1 0.0
O2 O -0.066 0.429 0.75 1 0.0
Ca4 Ca 0.089 0.371 0.75 1 0.0
P2 P -0.04 0.577 0.75 1 0.0
P3 P 0.036 0.419 0.25 1 0.0
P1 P 0.048 0.034 0.752 1 0.0
O7 O 0.01 -0.1 0.756 1 0.0
O10 O 0.056 0.338 0.43 1 0.0
Ca5 Ca 0.06 0.743 0.499 1 0.0
O9 O -0.035 0.421 0.25 1 0.0
Ca8 Ca -0.064 0.253 0.501 1 0.0
Ca3 Ca -0.096 0.87 0.75 1 0.0
O3 O 0.092 0.033 0.93 1 0.0
O8 O 0.062 0.567 0.25 1 0.0
Ca7 Ca 0.06 0.743 0.001 1 0.0
O15 O 0.056 0.338 0.07 1 0.0
O14 O -0.142 0.228 0.25 1 0.0
O17 O -0.06 0.658 0.57 1 0.0
O12 O -0.015 0.112 0.25 1 0.0
O16 O -0.092 -0.026 0.07 1 0.0
Ca10 Ca -0.096 -0.109 0.75 1 0.0
Ca2 Ca -0.064 0.253 0.999 1 0.0
