#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008265.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_1008265
_chemical_name_systematic
;
IRON MANGANESE TITANIUM DEUTERIDE (0.9/0.1/1/1.3) - $-BETA
;
_chemical_formula_structural       'FE0.9 MN0.1 TI D1.28'
_chemical_formula_sum              'D1.28 Fe.9 Mn.1 Ti'
_publ_section_title
;
Structural and activation process studies of Fe-Ti-like hydride
compounds
;
loop_
_publ_author_name
  'Fruchart, D'
  'Commandre, M'
  'Sauvage, D'
  'Rouault, A'
  'Tellgren, R'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    74
_journal_year                      1980
_journal_page_first                55
_journal_page_last                 63
_cell_length_a                     2.995(3)
_cell_length_b                     4.531(1)
_cell_length_c                     4.397(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       59.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 2 c m'
_symmetry_Int_Tables_number        28
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe0    0.000
  Mn0    0.000
  Ti0    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
  Fe1   Fe0    2 c .000(1) 0.694(2) 0.25 0.9  0 d
  Mn1   Mn0    2 c .000(1) 0.694(2) 0.25 0.1  0 d
  Ti1   Ti0    2 c 0.500(2) 0.249(2) 0.25 1.  0 d
  D1    D0     2 a 0.037(15) 0. 0. 0.97(3)  0 d
  D2    D0     2 c 0.55(5) 0.737(10) 0.25 0.31(2)  0 d
_refine_ls_R_factor_all            0.037