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#$Date: 2015-07-12 18:00:12 +0200 (dom 12 de jul de 2015) $
#$Revision: 147310 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/61/1526180.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_1526180
loop_
_publ_author_name
'Ok, K.M.'
'Bhuvanesh, N.S.P.'
'Halasyamani, P.S.'
_publ_section_title
;
 Sb Sbx M1-x O4 (M = Nb(V) or Ta(V)): solid solution behavior and
 second-harmonic generating properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              57
_journal_page_last               62
_journal_volume                  161
_journal_year                    2001
_chemical_formula_sum            'Nb0.5 O4 Sb1.5'
_chemical_name_systematic        'Sb (Sb0.5 Nb0.5) O4'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.514
_cell_length_b                   4.8761
_cell_length_c                   11.7961
_cell_volume                     317.160
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Ok_JSSCBI_2001_1708.cif
_cod_data_source_block           Nb0.5O4Sb1.5
_cod_original_cell_volume        317.1595
_cod_database_code               1526180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,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
O4 O-2 0.363 0.281 0.877 1 0.0
Nb1 Nb+5 0.1194 -0.006 -0.071 0.5 0.0
O1 O-2 0.183 0.851 0.774 1 0.0
Sb2 Sb+3 0.478 0.043 0.178 1 0.0
O3 O-2 0.146 0.182 0.087 1 0.0
O2 O-2 0.42 0.812 -0.008 1 0.0
Sb1 Sb+5 0.1194 -0.006 -0.071 0.5 0.0
