#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/50/9015099.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_9015099
loop_
_publ_author_name
'Henning, P. A.'
'Adolfsson, E.'
'Grins, J.'
_publ_section_title
;
 The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              226
_journal_page_last               230
_journal_volume                  215
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca10 O24 P6 Se'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.5007
_cell_length_b                   9.5007
_cell_length_c                   6.8406
_cell_formula_units_Z            1
_cell_volume                     534.732
_database_code_amcsd             0019724
_exptl_crystal_density_diffrn    3.259
_cod_original_formula_sum        'Ca10 P6 O24 Se'
_cod_database_code               9015099
_amcsd_formula_title             Ca10(PO4)6Se
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca11 0.33333 0.66667 0.02210 0.00350
Ca12 0.33333 0.66667 0.50980 0.00350
Ca2 0.24970 0.98640 0.25000 0.00350
P 0.40010 0.37120 0.24760 0.00780
O1 0.32570 0.48710 0.25050 0.00900
O2 0.58550 0.46850 0.19260 0.00900
O31 0.30230 0.23400 0.09520 0.00900
O32 0.39200 0.29180 0.44680 0.00900
Se 0.00000 0.00000 0.50000 0.00540
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019724
