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#$Date: 2015-09-04 17:35:56 +0300 (Fri, 04 Sep 2015) $
#$Revision: 153951 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/95/1529519.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_1529519
loop_
_publ_author_name
'Abrahams, S.C.'
'Bernstein, J.L.'
'Svensson, C.'
_publ_section_title
;
 Ferroelectric-ferroelastic Tb2 (Mo O4)3. Crystal structure temperature
 dependence from 298 K through the transition at 436 K to the
 antiferroelectric-paraelastic phase at 523 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4278
_journal_page_last               4285
_journal_volume                  72
_journal_year                    1980
_chemical_formula_sum            'Mo3 O12 Tb2'
_chemical_name_systematic        'Tb2 (Mo O4)3'
_space_group_IT_number           32
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3656
_cell_length_b                   10.3876
_cell_length_c                   10.6471
_cell_volume                     1146.413
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Abrahams_JCPSA6_1980_600.cif
_cod_data_source_block           Mo3O12Tb2
_cod_database_code               1529519
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x+1/2,y+1/2,z
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
Mo1 Mo+6 0.20597 0.49182 0.35752 1 0.0
O8 O-2 0.3828 0.1186 0.2917 1 0.0
O12 O-2 0.1702 0.3629 0.8998 1 0.0
O1 O-2 0.19922 0.4851 0.5194 1 0.0
O3 O-2 0.1288 0.0014 0.31 1 0.0
O7 O-2 0.3817 0.3845 0.715 1 0.0
O10 O-2 0.316 0.1319 0.9103 1 0.0
Tb1 Tb+3 0.18731 0.49656 0.73756 1 0.0
O6 O-2 0.1513 0.3425 0.3076 1 0.0
O5 O-2 0.1539 0.1517 0.6852 1 0.0
Mo3 Mo+6 0.24363 0.24363 0 1 0.0
Mo2 Mo+6 0.00137 0.20629 0.64265 1 0.0
O2 O-2 0.4881 0.3072 0.4817 1 0.0
O9 O-2 0.128 0.1725 0.0942 1 0.0
Tb2 Tb+3 0.49427 0.31278 0.26298 1 0.0
O11 O-2 0.3578 0.3165 0.1008 1 0.0
O4 O-2 0.4987 0.1272 0.6896 1 0.0
