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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/02/1530234.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_1530234
loop_
_publ_author_name
'Kuznetsov, V.Ya.'
'Rogachev, D.L.'
'Dikareva, L.M.'
'Porai-Koshits, M.A.'
_publ_section_title
;
 The structure of crystals of potassium tetrasulfatoniobate K3 Nb (S O4)4
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              672
_journal_page_last               677
_journal_volume                  20
_journal_year                    1979
_chemical_formula_sum            'K3 Nb O16 S4'
_chemical_name_systematic        'K3 Nb (S O4)4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.078
_cell_length_b                   12.63
_cell_length_c                   14.71
_cell_volume                     1500.790
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Kuznetsov_ZSTKAI_1979_688.cif
_cod_data_source_block           K3Nb1O16S4
_cod_original_cell_volume        1500.79
_cod_original_formula_sum        'K3 Nb1 O16 S4'
_cod_database_code               1530234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
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
O5 O-2 0.89 0.25 0.556 1 0.0
K1 K+1 0.134 0.25 0.0694 1 0.0
S1 S+6 0.124 0.25 0.319 1 0.0
O1 O-2 0.272 0.25 0.383 1 0.0
O10 O-2 0.225 0.019 0.109 1 0.0
Nb1 Nb+5 0.6483 0.25 0.9904 1 0.0
O2 O-2 0.99 0.25 0.394 1 0.0
K2 K+1 0.6062 0.0138 0.7282 1 0.0
O3 O-2 0.115 0.152 0.264 1 0.0
S3 S+6 0.27 0.043 0.526 1 0.0
O8 O-2 0.095 0.091 0.503 1 0.0
O6 O-2 0.873 0.15 0.7 1 0.0
O7 O-2 0.358 0.15 0.542 1 0.0
O9 O-2 0.171 0.013 0.95 1 0.0
S2 S+6 0.927 0.25 0.657 1 0.0
O4 O-2 0.119 0.25 0.648 1 0.0
