#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$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
_chemical_name_systematic          'Titanium manganese deuteride (1.2/1.8/3.1)'
_chemical_formula_structural       'Ti1.2 Mn1.8 D3.13'
_chemical_formula_sum              'D3.13 Mn1.8 Ti1.2'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
loop_
_publ_author_name
  'Fruchart, D'
  'Soubeyroux, J L'
  'Hempelmann, R'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    99
_journal_year                      1984
_journal_page_first                307
_journal_page_last                 319
_cell_length_a                     5.271
_cell_length_b                     5.271
_cell_length_c                     8.579
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       206.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Ti0    0.000
  Mn0    0.000
  D0     0.000
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
_refine_ls_R_factor_all            0.023
_cod_database_code 1008271
_journal_paper_doi 10.1016/0022-5088(84)90229-7