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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/10/1531010.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_1531010
loop_
_publ_author_name
'Yartys', V.A.'
'Semenenko, K.N.'
'Burnasheva, V.V.'
_publ_section_title
;
 Crystal structures of hydrides (deuterides) based on intermetallic
 compounds Zr V T (T= Fe, Cu, Nb) with structures of Mg Zn2 type
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              615
_journal_page_last               621
_journal_volume                  29
_journal_year                    1984
_chemical_formula_sum            'D3.6 Fe V Zr'
_chemical_name_systematic        'Zr V Fe D3.6'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.431
_cell_length_b                   5.431
_cell_length_c                   8.863
_cell_volume                     226.397
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Yartys_ZNOKAQ_1984_1055.cif
_cod_data_source_block           D3.6Fe1V1Zr1
_cod_original_cell_volume        226.3972
_cod_original_formula_sum        'D3.6 Fe1 V1 Zr1'
_cod_database_code               1531010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,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
Zr1 Zr 0.3333 0.6667 0.066 1 0.0
Fe2 Fe 0.838 0.676 0.25 0.5 0.0
V1 V 0 0 0 0.5 0.0
D1 D 0.465 0.93 0.25 0.53 0.0
V2 V 0.838 0.676 0.25 0.5 0.0
Fe1 Fe 0 0 0 0.5 0.0
D4 D 0.3333 0.6667 0.666 0.1 0.0
D2 D 0.54 0.08 0.127 0.27 0.0
D3 D 0.29 0.323 0.925 0.31 0.0
