#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001065.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_1001065
_chemical_name_systematic          'Barium silicate germanate *'
_chemical_formula_structural       'Ba Si1.50 Ge2.50 O9'
_chemical_formula_sum              'Ba Ge2.5 O9 Si1.5'
_publ_section_title
;
Synthese et Evolution Structurale de Nouveaux Silicogermanates Ba Ge
(Ge~3-x~ Si~x~) O~9~ de Type Benitoite et de Structure Apparentee
;
loop_
_publ_author_name
  'Goreaud, M'
  'Choisnet, J'
  'Deschanvres, A'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    8
_journal_year                      1973
_journal_page_first                1205
_journal_page_last                 1214
_cell_length_a                     6.667
_cell_length_b                     6.667
_cell_length_c                     9.703(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       373.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.5
_symmetry_space_group_name_H-M     'P -6 c 2'
_symmetry_Int_Tables_number        188
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Si4+   4.000
  Ge4+   4.000
  O2-   -2.000
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
  Si1   Si4+   6 k 0.0993 0.3105 0.25 0.5  0 d
  Ge1   Ge4+   2 c 0.3333 0.6667 0. 1.  0 d
  Ge2   Ge4+   6 k 0.0993 0.3105 0.25 0.5  0 d
  O1    O2-    6 k 0.234 0.1882 0.25 1.  0 d
  O2    O2-   12 l 0.1129 0.4585 0.1203 1.  0 d
_refine_ls_R_factor_all            0.113