#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/98/1529805.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_1529805
loop_
_publ_author_name
'Didisheim, J.J.'
'Yvon, K.'
'Fisher, P.'
'Tissot, P.'
_publ_section_title
;
 Order-disorder phase transition in Zr V2 D3.6
;
_journal_name_full               'Solid State Communications'
_journal_page_first              637
_journal_page_last               641
_journal_volume                  38
_journal_year                    1981
_chemical_formula_sum            'D3.6 V2 Zr'
_chemical_name_systematic        'Zr V2 D3.6'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.484
_cell_length_b                   5.484
_cell_length_c                   7.902
_cell_volume                     237.647
_citation_journal_id_ASTM        SSCOA4
_cod_data_source_file            Didisheim_SSCOA4_1981_697.cif
_cod_data_source_block           D3.6V2Zr1
_cod_original_cell_volume        237.6468
_cod_original_formula_sum        'D3.6 V2 Zr1'
_cod_database_code               1529805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+1/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+3/4
-x,-y,-z
y-3/4,-x-1/4,-z-1/4
x-1/2,y,-z-1/2
-y-3/4,x-3/4,-z-3/4
x+1/2,y+1/2,z+1/2
-y+5/4,x+3/4,z+3/4
-x+1,-y+1/2,z+1
y+5/4,-x+5/4,z+5/4
-x+1/2,-y+1/2,-z+1/2
y-1/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y-1/4,x-1/4,-z-1/4
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
D3 D-1 0 0.1254 0.867 0.21 0.0
D1 D-1 0.195 0.93 0.0627 0.403 0.0
Zr1 Zr+1 0 0.25 0.125 1 0.0
D2 D-1 0.805 0.93 0.0627 0.21 0.0
V1 V+1 0 0 0.5 1 0.0
D4 D-1 0 0.514 0.257 0.078 0.0
