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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001772.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_1001772
loop_
_publ_author_name
'Goreaud, M'
'Choisnet, J'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Sur les silicogermanates Ba (Si2-x Gex) O5 isotypes de la sanbornite
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              207
_journal_page_last               216
_journal_volume                  11
_journal_year                    1974
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba (Si2 O5)'
_chemical_formula_sum            'Ba O5 Si2'
_chemical_name_mineral           Sanbornite
_chemical_name_systematic        'Barium phyllo-disilicate'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.634
_cell_length_b                   7.69
_cell_length_c                   13.512
_cell_volume                     481.5
_exptl_crystal_density_meas      3.79
_refine_ls_R_factor_all          0.065
_cod_database_code               1001772
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,1/2+y,-z
1/2+x,-y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2-x,y,1/2+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 0.278 0.25 0.043 1. 0 d
Si1 Si4+ 8 d 0.371 0.054 0.319 1. 0 d
O1 O2- 4 c 0.412 0.25 0.343 1. 0 d
O2 O2- 8 d 0.148 0.043 0.232 1. 0 d
O3 O2- 8 d 0.238 0.947 0.409 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
O2- -2.000