#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000280.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_1000280
_chemical_name_systematic          'Lanthanum oxide sulfide (2/2/2)'
_chemical_formula_structural       'La2 O2 S2'
_chemical_formula_sum              'La2 O2 S2'
_publ_section_title                'Room temperature structure of La~2~O~2~S~2~'
loop_
_publ_author_name
  'Ostorero, J'
  'Leblanc, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                1376
_journal_page_last                 1378
_cell_length_a                     13.215(2)
_cell_length_b                     5.943(1)
_cell_length_c                     5.938(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       466.4
_cell_formula_units_Z              4
_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
  La3+   3.000
  S1-   -1.000
  O2-   -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
  La1   La3+   8 d 0.3392(1) 0. 0. 1.  0 d
  S1    S1-    8 f 0. 0.3750(2) 0.3747(2) 1.  0 d
  O1    O2-    8 e 0.25 0.2446(4) 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  La1   0.0052(1) 0. 0. 0.0053(1) -0.0001(1) 0.0045(1)
  S1    0.0087(2) 0. 0. 0.0098(3) 0.0002(4) 0.0091(3)
  O1    0.0075(8) 0. 0.0001(7) 0.0066(9) 0. 0.0069(9)
_refine_ls_R_factor_all            0.017
_cod_database_code 1000280