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#$Date: 2018-07-18 14:04:01 +0200 (Wed 18 de Jul de 2018) $
#$Revision: 209105 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100801.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_8100801
loop_
_publ_author_name
'Dey, Kalpana Rani'
'Gesing, Thorsten M.'
'Rüscher, Claus H.'
'Hussain, Altaf'
_publ_section_title
;
 Crystal structure of caesium niobium tungsten bronzes,
 Cs~0.23~(Nb~0.09~W~0.91~)O₃ and Cs~0.29~(Nb~0.10~W~0.90~)O₃
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
;
 Zeitschrift für Kristallographie - New Crystal Structures
;
_journal_page_first              461
_journal_page_last               462
_journal_paper_doi               10.1524/ncrs.2002.217.1.461
_journal_volume                  217
_journal_year                    2002
_chemical_formula_analytical     Cs0.23Nb0.11W0.89O3
_chemical_formula_moiety         Cs0.25Nb0.1W0.9O3
_chemical_formula_structural     'Cs0.25 (Nb0.1W0.9) O3'
_chemical_formula_sum            'Cs0.25 Nb0.1 O3 W0.9'
_chemical_formula_weight         255.98
_chemical_name_common            'Tungsten bronze'
_chemical_name_structure_type    'hexagonal tungsten bronze'
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   7.3998(2)
_cell_length_b                   7.3998(2)
_cell_length_c                   7.5732(2)
_cell_measurement_temperature    293(2)
_cell_volume                     359.13(1)
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        0.0440
_pd_proc_ls_prof_wR_expected     0.0177
_pd_proc_ls_prof_wR_factor       0.0623
_cod_depositor_comments
;
 Updating bibliography, space group information and adding the explicit
 space group operation list.

 Antanas Vaitkus,
 2018-07-18
;
_cod_original_formula_sum        'Cs0.25 Nb0.1 W0.9 O3'
_cod_database_code               8100801
_pd_proc_ls_prof_r_factor_on_i   0.0259
_pd_proc_ls_prof_r_factor_on_f   0.0121
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
7 -y,-x,-z
8 x-y,-y,-z+1/2
9 x,x-y,-z
10 y,x,-z+1/2
11 -x+y,y,-z
12 -x,-x+y,-z+1/2
13 -x,-y,-z
14 -x+y,-x,-z+1/2
15 y,-x+y,-z
16 x,y,-z+1/2
17 x-y,x,-z
18 -y,x-y,-z+1/2
19 y,x,z
20 -x+y,y,z+1/2
21 -x,-x+y,z
22 -y,-x,z+1/2
23 x-y,-y,z
24 x,x-y,z+1/2
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Cs1 Cs 0.0 0.0 0.0 0.679(5) 2 b 0 d Biso 1.7(1)
Nb1 Nb 0.4766(1) 0.0 0.25 0.09(1) 6 g 0 d Biso 0.48(3)
W1 W 0.4766(1) 0.0 0.25 0.91(1) 6 g 0 d Biso 0.48(3)
O1 O 0.5 0.0 0.0 1.0 6 f 0 d Biso 1.7(2)
O2 O 0.4179(11) 0.2108(13) 0.25 1.0 12 j 0 d Biso 1.7(2)
