#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008269.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_1008269
_chemical_name_systematic          'Magnesium nickel hydride (2/1/4)'
_chemical_formula_structural       'Mg2 Ni H4'
_chemical_formula_sum              'H4 Mg2 Ni'
_publ_section_title
;
Etude structurale du systeme Mg~2~Ni-H~2~ III- la variete monoclinique
de Mg~2~ Ni H~4~
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Fruchart, D'
  'Mikou, A'
  'Pezat, M'
  'Darriet, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    19
_journal_year                      1984
_journal_page_first                1119
_journal_page_last                 1128
_cell_length_a                     13.197
_cell_length_b                     6.403
_cell_length_c                     6.489
_cell_angle_alpha                  90
_cell_angle_beta                   93.23
_cell_angle_gamma                  90
_cell_volume                       547.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'I 1 a 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni0    0.000
  Mg0    0.000
  H0     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
  Ni1   Ni0    4 a 0.2512(30) 0.4674(42) 0.0789(36) 1.  0 d
  Ni2   Ni0    4 a 0. 0. 0. 1.  0 d
  Mg1   Mg0    4 a 0.1340(75) 0.2551(89) 0.3364(256) 1.  0 d
  Mg2   Mg0    4 a 0.1586(67) 0.7804(111) 0.3634(79) 1.  0 d
  Mg3   Mg0    4 a 0.3527(62) 0.2332(89) 0.2959(82) 1.  0 d
  Mg4   Mg0    4 a 0.3786(53) 0.7319(113) 0.4343(164) 1.  0 d
  H1    H0     4 a 0.1197(102) 0.2803(117) 0.0985(338) 0.6667  0 d
  H2    H0     4 a 0.0804(71) 0.7327(150) 0.0320(164) 0.6667  0 d
  H3    H0     4 a 0.4479(49) 0.3063(137) 0.1337(125) 0.6667  0 d
  H4    H0     4 a 0.4130(75) 0.7304(111) 0.1433(260) 0.6667  0 d
  H5    H0     4 a 0.0051(49) 0.6994(141) 0.2466(102) 0.6667  0 d
  H6    H0     4 a -0.0060(82) 0.2761(143) 0.3151(197) 0.6667  0 d
  H7    H0     4 a 0.2733(73) 0.2543(120) 0.4209(143) 0.6667  0 d
  H8    H0     4 a 0.2936(72) 0.7875(115) 0.4022(148) 0.6667  0 d
  H9    H0     4 a 0.1319(92) -0.0284(156) 0.2659(133) 0.6667  0 d
  H10   H0     4 a 0.1538(46) 0.5512(162) 0.4379(82) 0.6667  0 d
  H11   H0     4 a 0.3813(94) 0.0180(129) 0.2297(115) 0.6667  0 d
  H12   H0     4 a 0.3864(35) 0.4430(114) 0.4879(87) 0.6667  0 d
_refine_ls_R_factor_all            0.098