#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007234.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_1007234
loop_
_publ_author_name
'Masse, R'
'Grenier, J C'
'Durif, A'
_publ_section_title              'Structure cristalline de la fresnoite'
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              20
_journal_page_last               23
_journal_volume                  90
_journal_year                    1967
_chemical_compound_source        'synthetic at 1350 C'
_chemical_formula_structural     'Ba2 Ti Si2 O8'
_chemical_formula_sum            'Ba2 O8 Si2 Ti'
_chemical_name_mineral           Fresnoite
_chemical_name_systematic        'Barium titanium silicate'
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.52
_cell_length_b                   8.52
_cell_length_c                   5.21
_cell_volume                     378.2
_refine_ls_R_factor_all          0.12
_cod_database_code               1007234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,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+ 4 c 0.173 0.673 0. 1. 0 d
Ti1 Ti4+ 2 a 0. 0. 0.54 1. 0 d
Si1 Si4+ 4 c 0.63 0.13 0.52 1. 0 d
O1 O2- 8 d 0.09 0.206 0.655 1. 0 d
O2 O2- 4 c 0.618 0.118 0.21 1. 0 d
O3 O2- 2 b 0.5 0. 0.62 1. 0 d
O4 O2- 2 a 0. 0. 0.16 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
