#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/79/9007994.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_9007994
loop_
_publ_author_name
'Roh, Y. H.'
'Hong, S. T.'
_publ_section_title
;
 Apatite-type Ba5(VO4)3Cl
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i140
_journal_page_last               i142
_journal_paper_doi               10.1107/S1600536805018854
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ba5(VO4)3Cl
_chemical_formula_sum            'Ba5 Cl O12 V3'
_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                   10.5565
_cell_length_b                   10.5565
_cell_length_c                   7.7584
_cell_formula_units_Z            2
_cell_volume                     748.760
_database_code_amcsd             0010452
_exptl_crystal_density_diffrn    4.732
_cod_original_formula_sum        'Ba5 V3 Cl O12'
_cod_database_code               9007994
_amcsd_formula_title             Ba5(VO4)3Cl
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.01142 0.01142 0.00687 0.00571 0.00000 0.00000
Ba2 0.01043 0.00921 0.00862 0.00475 0.00000 0.00000
V1 0.00690 0.00780 0.00650 0.00400 0.00000 0.00000
Cl1 0.01280 0.01280 0.01690 0.00640 0.00000 0.00000
O1 0.01100 0.00900 0.01600 0.00260 0.00000 0.00000
O2 0.01900 0.02300 0.01500 0.01700 0.00000 0.00000
O3 0.01200 0.02380 0.01060 0.00940 -0.00300 -0.00550
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1 0.33333 0.66667 -0.00077 0.00990
Ba2 0.25686 0.01113 0.25000 0.00950
V1 0.37108 0.40508 0.25000 0.00690
Cl1 0.00000 0.00000 0.00000 0.01420
O1 0.46970 0.59340 0.25000 0.01290
O2 0.48090 0.32740 0.25000 0.01640
O3 0.25970 0.35410 0.07500 0.01530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010452
