#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/17/4031773.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_4031773
loop_
_publ_author_name
'Yartys', V.A.'
'Burnasheva, V.V.'
'Fykin, L.E.'
'Fadeeva, N.V.'
'Sarin, V.A.'
'Semenenko, K.N.'
_publ_section_title
;
 The crystal and magnetic structure of the deuteride Sc Fe2 D2.9
;
_journal_name_full
;
Russian Journal of Inorganic Chemistry (= Zhurnal Neorganicheskoi Khimii)
;
_journal_page_first              175
_journal_page_last               179
_journal_volume                  31
_journal_year                    1986
_chemical_formula_sum            'D2.91 Fe2 Sc'
_chemical_name_systematic        'Fe2 Sc D2.91'
_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            8
_cell_length_a                   5.256
_cell_length_b                   5.256
_cell_length_c                   16.95
_cell_volume                     405.519
_citation_journal_id_ASTM        RJICAQ
_cod_data_source_file            Yartys_RJICAQ_1986_537.cif
_cod_data_source_block           D2.91Fe2Sc1
_cod_original_cell_volume        405.5189
_cod_original_formula_sum        'D2.91 Fe2 Sc1'
_cod_database_code               4031773
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
D6 D 0.37 0.38 0.09 0.01 0.0
Fe3 Fe 0.1777 0.3554 0.25 1 0.0
Sc1 Sc 0 0 0.0895 1 0.0
D1 D 0.578 0.156 0.25 0.4 0.0
D4 D 0.198 0.396 0.022 0.41 0.0
Fe2 Fe 0.5 0 0 1 0.0
D5 D 0.28 0.972 0.15 0.33 0.0
Fe1 Fe 0.3333 0.6667 0.1318 1 0.0
Sc2 Sc 0.3333 0.6667 0.8523 1 0.0
D3 D 0.806 0.612 0.055 0.25 0.0
D2 D 0.85 0.7 0.3 0.4 0.0
