#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009979.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_9009979
_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 = 530 C
 Note: Reported structure does not reproduce reported formula or bondlengths
;
_chemical_formula_sum 'Ca2.07 P1.239 O8.922 F.163'
_cell_length_a 9.3230
_cell_length_b 9.3230
_cell_length_c 6.8987
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 519.289
_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   0.00160   0.31800   0.01440
Ca2   0.24030   0.98970   0.25000   0.47800   0.00940
P   0.39990   0.37160   0.25000   0.41300   0.00897
O1   0.32780   0.48250   0.25000   0.46100   0.00979
O2   0.58520   0.46540   0.25000   0.51300   0.02270
O3   0.34350   0.25950   0.06770   1.00000   0.02623
F   0.00000   0.00000   0.25000   0.16300   0.02230