#------------------------------------------------------------------------------
#$Date: 2017-09-27 13:25:43 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201368 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/59/1545918.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_1545918
loop_
_publ_author_name
'Mahmood, Natheer B.'
'Al-Shakarchi, Emad K.'
_publ_section_title
;
 Simulation and Experimental data of P-E Hysteresis Loop in BNT and BKT
;
_journal_coden_ASTM              JMPOCW
_journal_issue                   5
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              844
_journal_page_last               851
_journal_paper_doi               10.4236/jmp.2017.85053
_journal_volume                  8
_journal_year                    2017
_chemical_formula_analytical     Bi0.5Na0.5TiO3
_chemical_formula_structural     Bi0.5Na0.5TiO3
_chemical_formula_sum            'Bi0.5 Na0.5 O9 Ti'
_chemical_formula_weight         307.860
_chemical_formula_weight_meas    211.850
_chemical_melting_point          1543.000
_chemical_name_common            'Bismuth Sodium Titanate'
_chemical_name_systematic        BNT
_space_group_IT_number           161
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2017-05-04
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2017-05-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   5.4900
_cell_length_b                   5.4900
_cell_length_c                   13.3870
_cell_volume                     349.429
_exptl_crystal_density_meas      5.990
_refine_ls_R_factor_all          1.000
_refine_ls_R_factor_obs          1.000
_cod_data_source_file            BNTR3c.cif
_cod_data_source_block           BNT
_cod_original_cell_volume        349.4
_cod_original_sg_symbol_Hall     R_3_-2"c
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Na0.5 Bi0.5 Ti O9'
_cod_database_code               1545918
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x+y,y,1/2+z
5 x,x-y,1/2+z
6 -y,-x,1/2+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 2/3-x+y,1/3+y,5/6+z
11 2/3+x,1/3+x-y,5/6+z
12 2/3-y,1/3-x,5/6+z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3-x+y,2/3+y,1.16667+z
17 1/3+x,2/3+x-y,1.16667+z
18 1/3-y,2/3-x,1.16667+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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
Na1 Na 0.0000 0.0000 0.2627 0.500 6 a d
Bi1 Bi 0.0000 0.0000 0.2627 0.500 6 a d
Ti1 Ti 0.0000 0.0000 0.0063 1.000 6 a d
O1 O 0.1260 0.3360 0.0833 3.000 18 b d
loop_
_atom_type_symbol
Na
Bi
Ti
O
