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#$Date: 2016-01-09 15:09:26 +0200 (Sat, 09 Jan 2016) $
#$Revision: 174336 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300587.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_2300587
loop_
_publ_author_name
'Young, R.A.'
'Mackie, P.E.'
'von Dreele, R.B.'
_publ_section_title
;
 Application of the Pattern-Fitting Structure-Refinement Method to X-ray
 Powder Diffractometer Patterns
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              262
_journal_page_last               269
_journal_volume                  10
_journal_year                    1977
_chemical_formula_sum            'Ca9.2 O22.2'
_chemical_name_systematic        'Ca9.2 (P O4)5.55 F2'
_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                   9.3653
_cell_length_b                   9.3653
_cell_length_c                   6.8816
_cell_volume                     522.713
_citation_journal_id_ASTM        JACGAR
_cod_data_source_file            Young_JACGAR_1977_95.cif
_cod_data_source_block           Ca9.2O22.2
_cod_original_cell_volume        522.7132
_cod_database_code               2300587
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 0.325 0.488 0.25 0.88 0.0
Ca2 Ca+2 0.242 -0.008 0.25 0.92 0.0
O3 O-2 0.339 0.26 0.066 0.98 0.0
O2 O-2 0.589 0.467 0.25 0.86 0.0
Ca1 Ca+2 0.3333 0.6667 0.002 0.92 0.0
