#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/06/1530644.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_1530644
loop_
_publ_author_name
'Riekel, C.'
'Reznik, H.G.'
'Schoellhorn, R.'
'Wright, C.J.'
_publ_section_title
;
 Neutron diffraction study on formation and structure of Dx Ta S2 and Hx
 Nb S2
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5203
_journal_page_last               5212
_journal_volume                  70
_journal_year                    1979
_chemical_formula_sum            'H0.76 Nb S2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.34
_cell_length_b                   3.34
_cell_length_c                   12.39
_cell_volume                     119.700
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Riekel_JCPSA6_1979_441.cif
_cod_data_source_block           H0.76Nb1S2
_cod_original_cell_volume        119.7002
_cod_original_formula_sum        'H0.76 Nb1 S2'
_cod_database_code               1530644
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
-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
S1 S 0.33333 0.66667 0.62 1 0.0
Nb1 Nb 0.33333 0.66667 0.25 1 0.0
H1 H 0 0 0.25 0.76 0.0
