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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/1/53/62/1536268.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_1536268
loop_
_publ_author_name
'David, W.I.F.'
_publ_section_title
;
 Transition temperature -spontaneous strain- atomic displacement
 relationships in ferroelectrics
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              809
_journal_page_last               816
_journal_volume                  18
_journal_year                    1983
_chemical_formula_sum            'Nb Nd O4'
_chemical_name_systematic        'Nd (Nb O4)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc (-x+z,x,y)'
_symmetry_space_group_name_H-M   'C 1 2/c 1 (c,a+c,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                85.458
_cell_formula_units_Z            4
_cell_length_a                   5.4722
_cell_length_b                   5.1491
_cell_length_c                   11.2857
_cell_volume                     316.997
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            David_MRBUAC_1983_291.cif
_cod_data_source_block           Nb1Nd1O4
_cod_original_cell_volume        316.9974
_cod_original_sg_symbol_H-M      'I 1 1 2/a'
_cod_original_formula_sum        'Nb1 Nd1 O4'
_cod_database_code               1536268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z
-x,-y,-z
x-1/2,y,-z
x+1/2,y+1/2,z+1/2
-x+1,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
x,y+1/2,-z+1/2
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 0.25 0 0.14579 1 0.0
Nd1 Nd+3 0.25 0 0.6207 1 0.0
O2 O-2 0.09861 0.24074 0.04333 1 0.0
O1 O-2 0.49049 0.20361 0.21768 1 0.0
