#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu 27 de Sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/27/7222704.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_7222704
loop_
_publ_author_name
'Pocha, R.'
'Johrendt, D.'
_publ_section_title
;
 Kristallstrukturen und elektronische Eigenschaften von Ge1/3 Nb S2 und
 Ge1/4 Nb S2
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              1367
_journal_page_last               1374
_journal_volume                  57
_journal_year                    2002
_chemical_formula_sum            'Ge0.333 Nb S2'
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.767
_cell_length_b                   5.767
_cell_length_c                   13.518
_cell_volume                     389.353
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Pocha_ZNBSEN_2002_824.cif
_cod_data_source_block           Ge0.333Nb1S2
_cod_original_cell_volume        389.3525
_cod_original_formula_sum        'Ge0.333 Nb1 S2'
_cod_database_code               7222704
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z
x-y,-y,-z+1/2
x,x-y,-z
y,x,-z+1/2
-x+y,y,-z
-x,-x+y,-z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z
-x+y,y,z-1/2
-x,-x+y,z
-y,-x,z-1/2
x-y,-y,z
x,x-y,z-1/2
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
Nb2 Nb+3 0 0 0.25 1 0.0
S1 S-2 0 0.3354 0.36611 1 0.0
Nb1 Nb+3 0.3333 0.6667 0.25 1 0.0
Ge1 Ge+2 0 0 0 1.007 0.0
