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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/25/7222505.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_7222505
loop_
_publ_author_name
'Assoud, A.'
'Soheilnia, N.'
'Kleinke, H.'
_publ_section_title
;
 From yellow to black: new semiconducting Ba chalcogeno-germanates
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              975
_journal_page_last               979
_journal_volume                  59
_journal_year                    2004
_chemical_formula_sum            'Ba2 Ge Se4'
_chemical_name_systematic        'Ba2 (Ge Se4)'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.135
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9958
_cell_length_b                   7.0938
_cell_length_c                   9.1738
_cell_volume                     430.112
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Assoud_ZNBSEN_2004_1668.cif
_cod_data_source_block           Ba2Ge1Se4
_cod_original_cell_volume        430.1124
_cod_original_formula_sum        'Ba2 Ge1 Se4'
_cod_database_code               7222505
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba2 Ba+2 0.2854 0.25 0.07688 1 0.0
Ba1 Ba+2 0.21266 0.25 0.5458 1 0.0
Ge1 Ge+4 0.79291 0.25 0.71097 1 0.0
Se1 Se-2 0.63161 0.25 0.44204 1 0.0
Se3 Se-2 0.98951 0.49117 0.22706 1 0.0
Se2 Se-2 0.5857 0.25 0.86643 1 0.0
