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#$Date: 2015-09-06 20:41:21 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/00/1530015.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_1530015
loop_
_publ_author_name
'Graf, H.A.'
'Lerf, A.'
'Schoellhorn, R.'
_publ_section_title
;
 A crystal structure investigation of the hydrated layered chalcogenides
 Kx (H2 O)y Nb S2 and Kx (H2 O)y Ta S2
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              213
_journal_page_last               220
_journal_volume                  55
_journal_year                    1977
_chemical_formula_sum            'Nb S2'
_chemical_name_systematic        'K0.5 (H2 O)0.4 Nb S2'
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.35
_cell_length_b                   3.35
_cell_length_c                   17.94
_cell_volume                     174.358
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Graf_JCOMAH_1977_186.cif
_cod_data_source_block           Nb1S2
_cod_original_cell_volume        174.3583
_cod_chemical_formula_sum_orig   'Nb1 S2'
_cod_database_code               1530015
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+1/2
x-y,-y,-z
-x,-x+y,z+1/2
y,x,-z
x-y,-y,z+1/2
-x,-x+y,-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
Nb1 Nb+3 0.6667 0.3333 0.25 1 0.0
S1 S-2 0 0 0.1635 1 0.0