#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/99/9009978.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9009978
loop_
_publ_author_name
'Perdikatsis, B.'
_publ_section_title
;
 X-ray powder diffraction study of francolite by the Rietveld method
 Sample: T = 26 C
 Note: Reported structure does not reproduce reported formula or bondlengths
;
_journal_coden_ASTM              MSFOEP
_journal_name_full               'Materials Science Forum'
_journal_page_first              809
_journal_page_last               814
_journal_paper_doi               10.4028/www.scientific.net/MSF.79-82.809
_journal_volume                  79-82
_journal_year                    1991
_chemical_compound_source        'Epirus, Greece'
_chemical_formula_sum            'Ca2.019 F0.165 O8.832 P1.182'
_chemical_name_mineral           Carbonate-fluorapatite
_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_length_a                   9.3207
_cell_length_b                   9.3207
_cell_length_c                   6.8947
_cell_formula_units_Z            2
_cell_volume                     518.732
_database_code_amcsd             0014385
_diffrn_ambient_temperature      299.15
_exptl_crystal_density_diffrn    1.677
_cod_original_formula_sum        'Ca2.019 P1.182 O8.832 F.165'
_cod_database_code               9009978
loop_
_space_group_symop_operation_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_U_iso_or_equiv
Ca1 0.33333 0.66667 0.00090 0.31800 0.01014
Ca2 0.24030 0.99020 0.25000 0.46100 0.01071
P 0.39920 0.37100 0.25000 0.39400 0.00800
O1 0.32950 0.48160 0.25000 0.45100 0.00982
O2 0.58290 0.46430 0.25000 0.49300 0.01674
O3 0.34320 0.26010 0.06680 1.00000 0.03003
F 0.00000 0.00000 0.25000 0.16500 0.02962
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014385
