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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310723.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_2310723
loop_
_publ_author_name
'Alario-Franco, M.A.'
'Grey, I.E.'
'Joubert, J.C.'
'Vincent, H.'
'Labeau, M.'
_publ_section_title
;
 Structural studies on a-cation-deficient perovskite-related phases. I. Th
 Nb4 O12. Thorium vacancy ordering in slow-cooled samples
;
_journal_name_full               'Acta Crystallographica A (24,1968-38,1982)'
_journal_page_first              177
_journal_page_last               186
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'Nb4 O12 Th'
_chemical_name_systematic        'Th (Nb4 O12)'
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2a'
_symmetry_space_group_name_H-M   'P m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.517
_cell_length_b                   5.517
_cell_length_c                   7.858
_cell_volume                     239.176
_citation_journal_id_ASTM        ACACBN
_cod_data_source_file            Alario-Franco_ACACBN_1982_292.cif
_cod_data_source_block           Nb4O12Th1
_cod_original_cell_volume        239.1762
_cod_original_sg_symbol_Hall     '-P 2a 2a (-x,z,y)'
_cod_original_formula_sum        'Nb4 O12 Th1'
_cod_database_code               2310723
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
x+1/2,-y,-z
-x,-y,z
-x,-y,-z
x-1/2,-y,z
-x-1/2,y,z
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
Th1 Th+4 0.25 0.2437 0 0.5 0.0
O2 O-2 0.25 0.688 0.5 1 0.0
O4 O-2 0 0 0.273 1 0.0
Nb1 Nb+5 0.25 0.75 0.25 1 0.0
O3 O-2 0 0.5 0.226 1 0.0
O1 O-2 0.25 0.844 0 1 0.0
