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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001773.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_1001773
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               218
_journal_paper_doi               10.1016/0022-4596(72)90107-7
_journal_volume                  4
_journal_year                    1972
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba Sn (Si3 O9)'
_chemical_formula_sum            'Ba O9 Si3 Sn'
_chemical_name_mineral           Pabstite
_chemical_name_systematic        'Barium tin(IV) cyclo-trisilicate'
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.728(5)
_cell_length_b                   6.728(5)
_cell_length_c                   9.838(5)
_cell_volume                     385.7
_refine_ls_R_factor_all          0.103
_cod_database_code               1001773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d
Sn1 Sn4+ 2 c 0.3333 0.6667 0. 1. 0 d
Si1 Si4+ 6 k 0.07 0.285 0.25 1. 0 d
O1 O2- 6 k 0.25 0.191 0.25 1. 0 d
O2 O2- 12 l 0.087 0.424 0.109 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sn4+ 4.000
Si4+ 4.000
O2- -2.000