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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009980.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_9009980
_chemical_name 'Carbonate-fluorapatite'
loop_
_publ_author_name
'Perdikatsis B'
_journal_name_full "Materials Science Forum"
_journal_volume 79
_journal_year 1991
_journal_page_first 809
_journal_page_last 814
_publ_section_title
;
 X-ray powder diffraction study of francolite by the Rietveld method
 Locality: Epirus, Greece
 Sample: T = 750 C
 Note: Reported structure does not reproduce reported formula or bondlengths
;
_chemical_formula_sum 'Ca2.108 P1.362 O8.817 F.171'
_cell_length_a 9.3593
_cell_length_b 9.3593
_cell_length_c 6.8919
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 522.825
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ca1   0.33333   0.66667   0.00020   0.32800   0.01335
Ca2   0.24140   0.99140   0.25000   0.48400   0.01035
P   0.39830   0.36890   0.25000   0.45400   0.01232
O1   0.32550   0.48380   0.25000   0.45100   0.00583
O2   0.58700   0.46260   0.25000   0.48800   0.02058
O3   0.34200   0.25650   0.06790   1.00000   0.02088
F   0.00000   0.00000   0.25000   0.17100   0.05181