#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003106
loop_
_publ_author_name
'Ling, C. D.'
'Withers, R. L.'
'Thompson, J. G.'
'Schmid, S.'
_publ_section_title
;
 Structures of Bi₁₄WO₂₄ and Bi₁₄MoO₂₄ from neutron powder
 diffraction data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              306
_journal_page_last               312
_journal_paper_doi               10.1107/S0108768198014086
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Bi14 Mo O24'
_chemical_formula_weight         3405.66
_chemical_name_systematic
;
bismuth tungsten oxide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.70839(4)
_cell_length_b                   8.70839
_cell_length_c                   17.31634(14)
_cell_measurement_temperature    293
_cell_volume                     1313.203(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '3He gas and ZnS scintillation counters'
_diffrn_measurement_method       time-of-flight
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_refine_ls_goodness_of_fit_all   2.59
_refine_ls_number_parameters     56
_cod_data_source_file            os0017.cif
_cod_data_source_block           Mo
_cod_original_cell_volume        1313.202(14)
_cod_original_formula_sum        Bi14MoO24
_cod_database_code               2003106
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x,+z
-x,-y,+z
+y,-x,+z
-x,-y,-z
+y,-x,-z
+x,+y,-z
-y,+x,-z
+x+1/2,+y+1/2,+z+1/2
-y+1/2,+x+1/2,+z+1/2
-x+1/2,-y+1/2,+z+1/2
+y+1/2,-x+1/2,+z+1/2
-x+1/2,-y+1/2,-z+1/2
+y+1/2,-x+1/2,-z+1/2
+x+1/2,+y+1/2,-z+1/2
-y+1/2,+x+1/2,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) .034(2) .034(2) .012(3) .0 .0 .0
O(3) .048(5) .389(15) .156(8) .024(7) .0 .0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Bi(1) .44022(13) .21306(15) .0 .0097(2) Uiso 1.0
Bi(2) .39542(11) .20048(13) .32975(5) .00794(11) Uiso 1.0
Bi(3) .0 .0 .34376(13) .0159(4) Uiso 1.0
Mo(1) .0 .0 .0 .0495(15) Uiso 1.0
O(1) .0 .0 .1189(4) .02643 Uani .5
O(2) .0 .5 .12306(16) .0176(4) Uiso 1.0
O(3) .1929(7) -.0106(16) .0 .19787 Uani .75
O(4) .62344(18) .32173(17) .07786(10) .0157(3) Uiso 1.0
O(5) .25313(15) .07313(15) .25669(8) .0108(2) Uiso 1.0
