#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005015.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_1005015
_chemical_name_systematic          'Gadolinium sulfide (0.96/1)'
_chemical_formula_structural       'Gd0.957 S'
_chemical_formula_analytical       '(Gd S)1.27 (Cr S2)'
_chemical_formula_sum              'Gd.957 S'
_publ_section_title
;
Role of vacancies in misfit layered compounds: the case of the
gadolinium chromium sulfide compound
;
loop_
_publ_author_name
  'Rouxel, J'
  'Moelo, Y'
  'Lafond, A'
  'DiSalvo, F J'
  'Meerschaut, A'
  'Roesky, R'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    33
_journal_year                      1994
_journal_page_first                3358
_journal_page_last                 3363
_cell_length_a                     5.454(1)
_cell_length_b                     5.8098(6)
_cell_length_c                     21.461(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       680.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Gd2+   2.090
  S2-   -2.000
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
  Gd1   Gd2+   8 f 0. 0.1631(2) 0.17048(6) 0.957(3)  0 d
  S1    S2-    8 f 0.5 0.161(1) 0.1998(2) 1.  0 d
_refine_ls_R_factor_all            0.054