#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008877.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_1008877
_chemical_name_systematic          'Erbium iron hydride (1/2/3.5)'
_chemical_formula_structural       'Er Fe2 H3.45'
_chemical_formula_sum            'Er Fe2 H3.45'
_[local]_cod_chemical_formula_sum_orig 'H3.45 Er Fe2'
_publ_section_title
;
Etudes structurales et magnetiques de formes cubiques et rhomboedriques
Ln Fe2 Hx, Ln=Er,Tb
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 m R'
loop_
_publ_author_name
  'Fruchart, D'
  'Berthier, Y'
  'De Saxce, T'
  'Vulliet, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    67
_journal_year                      1987
_journal_page_first                197
_journal_page_last                 209
_cell_length_a                     7.815(1)
_cell_length_b                     7.815(1)
_cell_length_c                     7.815(1)
_cell_angle_alpha                  91.2
_cell_angle_beta                   91.2
_cell_angle_gamma                  91.2
_cell_volume                       477.0
_cell_formula_units_Z              8
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,x,z'
  'y,z,x'
  'x,z,y'
  'z,x,y'
  'z,y,x'
  '-x,-y,-z'
  '-y,-x,-z'
  '-y,-z,-x'
  '-x,-z,-y'
  '-z,-x,-y'
  '-z,-y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Er0    0.000
  Fe0    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
  Er1   Er0    2 c 0.135 0.135 0.135 1.  0 d
  Er2   Er0    6 h 0.629 0.629 0.137 1.  0 d
  Fe1   Fe0    1 b 0.5 0.5 0.5 1.  0 d
  Fe2   Fe0    3 d 0.5 0. 0. 1.  0 d
  Fe3   Fe0    6 f 0.763 0.237 0. 1.  0 d
  Fe4   Fe0    6 h 0.283 0.283 0.497 1.  0 d
  H1    H0     6 h 0.364 0.364 0.126 1.  0 d
  H2    H0     6 h 0.135 0.135 0.868 1.  0 d
  H3    H0    12 i 0.808 0.329 0.615 1.  0 d
  H4    H0    12 i -1. -1. -1. 0.3  0 dum
_cod_database_code 1008877