#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/50/1535023.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_1535023
loop_
_publ_author_name
'Harbrecht, B.'
'Kreiner, G.'
_publ_section_title
;
 Darstellung und Kristallstrukturen der Phasen 6R- Cux M1+y S2 (M= Nb, Ta)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              47
_journal_page_last               54
_journal_volume                  572
_journal_year                    1989
_chemical_formula_sum            'Cu0.23 Nb1.2 S2'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.3227
_cell_length_b                   3.3227
_cell_length_c                   38.409
_cell_volume                     367.237
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Harbrecht_ZAACAB_1989_1883.cif
_cod_data_source_block           Cu0.23Nb1.2S2
_cod_original_cell_volume        367.2365
_cod_database_code               1535023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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 0.4 0.0
S1 S-2 0 0 0.2108 1 0.0
S2 S-2 0 0 0.2927 1 0.0
Nb1 Nb+3 0 0 0.0817 1 0.0
Cu1 Cu+1 0 0 0.155 0.229 0.0
