#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100092.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_8100092
loop_
_publ_author_name
'Ewald, Bastian'
'Prots, Yurii'
'Boström, Magnus'
_publ_section_title
;
Refinement of the crystal structure of diniobium trisoxydisulfate 
hydrate, Nb₂O₃(SO₄)₂ \. 0.25H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'H Nb4 O22.5 S4'
_chemical_formula_weight         860.88
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.3783(15)
_cell_length_b                   10.3783(15)
_cell_length_c                   26.540(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2475.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.461
_cod_depositor_comments
;

2017-09-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         430.44
_cod_original_formula_units_Z            24
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Nb2 O11.25 S2 H0.5'
_cod_database_code               8100092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.11567(4) 0.32910(4) 0.208057(13) 0.01287(11) Uani 1 18 f d . . .
Nb2 Nb 0.0000 0.0000 0.37595(2) 0.01371(14) Uani 1 6 c d S . .
S1 S 0.26937(10) 0.16577(9) 0.28407(3) 0.01038(18) Uani 1 18 f d . . .
S2 S 0.0000 0.0000 0.14677(6) 0.0109(3) Uani 1 6 c d S . .
O1 O 0.0430(3) 0.4236(3) 0.16786(10) 0.0135(5) Uani 1 18 f d . . .
O2 O 0.1075(3) 0.1777(3) 0.41390(10) 0.0141(5) Uani 1 18 f d . . .
O3 O 0.1349(3) 0.0011(3) 0.16715(11) 0.0164(6) Uani 1 18 f d . . .
O4 O 0.1708(3) 0.1965(3) 0.25212(10) 0.0189(6) Uani 1 18 f d . . .
O5 O 0.1776(3) 0.0742(3) 0.32732(10) 0.0151(5) Uani 1 18 f d . . .
O6 O 0.2670(3) 0.0368(3) 0.03355(12) 0.0250(7) Uani 1 18 f d . . .
O7 O 0.3081(3) 0.0672(3) 0.25387(10) 0.0123(5) Uani 1 18 f d . . .
O8 O 0.0000 0.0000 0.0937(2) 0.0265(12) Uani 1 6 c d S . .
O9 O 0.0000 0.0000 0.0000 0.0183(14) Uani 1 3 a d S . .
