#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/14/9011401.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_9011401
loop_
_publ_author_name
'Bell, A. M. T.'
'Henderson, C. M. B.'
'Wendlandt, R. F.'
'Harrison, W. J.'
_publ_section_title
;
 Rietveld refinement of Ba5(AsO4)3Cl from high-resolution synchrotron data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i63
_journal_page_last               i64
_journal_paper_doi               10.1107/S1600536808026901
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Ba5 Cl O12'
_chemical_name_mineral           Morelandite
_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                   10.5570
_cell_length_b                   10.5570
_cell_length_c                   7.73912
_cell_formula_units_Z            2
_cell_volume                     746.970
_database_code_amcsd             0010488
_exptl_crystal_density_diffrn    5.063
_cod_original_formula_sum        'Ba5 As3 O12 Cl'
_cod_database_code               9011401
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_U_iso_or_equiv
Ba1 0.33333 0.66667 0.00610 0.05900
Ba2 0.24450 0.98740 0.25000 0.06500
As 0.40470 0.37160 0.25000 0.05900
O1 0.34700 0.49500 0.25000 0.13000
O2 0.59100 0.47300 0.25000 0.08000
O3 0.35400 0.28000 0.06800 0.06500
Cl 0.00000 0.00000 0.00000 0.07000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010488
