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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008271.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_1008271
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              307
_journal_page_last               319
_journal_paper_doi               10.1016/0022-5088(84)90229-7
_journal_volume                  99
_journal_year                    1984
_chemical_formula_structural     'Ti1.2 Mn1.8 D3.13'
_chemical_formula_sum            'D3.13 Mn1.8 Ti1.2'
_chemical_name_systematic        'Titanium manganese deuteride (1.2/1.8/3.1)'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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                   5.271
_cell_length_b                   5.271
_cell_length_c                   8.579
_cell_volume                     206.4
_refine_ls_R_factor_all          0.023
_cod_database_code               1008271
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.442(2) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.826(1) 0.652(1) 0.25 1. 0 d
D1 D0 24 l 0.0397(4) 0.343(1) 0.552(1) 0.223(4) 0 d
D2 D0 12 k 0.462(1) 0.924(1) 0.625(1) 0.386(8) 0 d
D3 D0 6 h 0.451(1) 0.902(1) 0.25 0.220(5) 0 d
D4 D0 6 h 0.214(1) 0.428(1) 0.25 0.204(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
