#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005056.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_1005056
_chemical_name_systematic          'Hexalanthanum magnesium disilicon sulfide'
_chemical_formula_structural       'La6 (Mg Si2 S14)'
_chemical_formula_sum              'La6 Mg S14 Si2'
_publ_section_title
;
Synthesis and structure of a new quaternary rare-earth sulfide, La6 Mg
Ge2 S14, and the related compound La6 Mg Si2 S14
;
loop_
_publ_author_name
  'Gitzendanner, R L'
  'Spencer, C M'
  'DiSalvo, F J'
  'Pell, M A'
  'Ibers, J A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    131
_journal_year                      1997
_journal_page_first                399
_journal_page_last                 404
_cell_length_a                     10.363(2)
_cell_length_b                     10.363(2)
_cell_length_c                     5.742(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       534.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Mg2+   2.000
  Si4+   4.000
  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
  La1   La3+   6 c 0.1221(1) 0.3577(1) 0.2933(1) 1.  0 d
  Mg1   Mg2+   2 a 0. 0. 0.0381(25) 0.5  0 d
  Si1   Si4+   2 b 0.3333 0.6667 0.8775(5) 1.  0 d
  S1    S2-    6 c 0.4086(2) 0.5248(2) 0.0172(2) 1.  0 d
  S2    S2-    6 c 0.8371(2) 0.0822(2) 0.2822(4) 1.  0 d
  S3    S2-    2 b 0.3333 0.6667 0.5137(5) 1.  0 d
_refine_ls_R_factor_all            0.022
_cod_database_code 1005056