#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/21/1532110.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_1532110
loop_
_publ_author_name
'Rossell, H.J.'
_publ_section_title
;
 Crystal structures of some fluorite-related M7 O12 compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               111
_journal_volume                  19
_journal_year                    1976
_chemical_formula_sum            'Hf Nb O12 Sc5'
_chemical_name_systematic        'Nb Sc5 Hf O12'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.2964
_cell_length_b                   9.2964
_cell_length_c                   8.7185
_cell_volume                     652.532
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rossell_JSSCBI_1976_1281.cif
_cod_data_source_block           Hf1Nb1O12Sc5
_cod_original_cell_volume        652.5323
_cod_original_formula_sum        'Hf1 Nb1 O12 Sc5'
_cod_database_code               1532110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-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+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+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_occupancy
_atom_site_U_iso_or_equiv
Nb1 Nb+5 0 0 0 1 0.0
O2 O-2 0.301 0.453 0.276 1 0.0
Sc1 Sc+3 0.2966 0.413 0.0214 0.833 0.0
Hf1 Hf+4 0.2966 0.413 0.0214 0.1666 0.0
O1 O-2 0.299 0.461 -0.22 1 0.0
