#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008468.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_1008468
_chemical_name_systematic          'Strontium ditin arsenide'
_chemical_formula_structural       'Sr Sn2 As2'
_chemical_formula_sum              'As2 Sn2 Sr'
_publ_section_title
;
Zintl-Phasen mit Schichtanionen: Darstellung und Kristallstrukturender
isotypen Verbindungen SrSn~2~As~2~ und Sr~0.87~Ba~0.13~Sn~2~As~2~ sowie
eine Einkristallstrukturbestimmung von KSnSb
;
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 m H'
loop_
_publ_author_name
  'Eisenmann, B'
  'Klein, J'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    598
_journal_year                      1991
_journal_page_first                93
_journal_page_last                 102
_cell_length_a                     4.204(2)
_cell_length_b                     4.204(2)
_cell_length_c                     26.728(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       409.1
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sn2+   2.000
  As3-  -3.000
  Sr2+   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
  Sn1   Sn2+   3 a 0. 0. 0. 1.  0 d
  Sn2   Sn2+   3 a 0. 0. 0.5831(1) 1.  0 d
  As1   As3-   3 a 0. 0. 0.3848(3) 1.  0 d
  As2   As3-   3 a 0. 0. 0.2000(4) 1.  0 d
  Sr1   Sr2+   3 a 0. 0. 0.7918(5) 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
  Sn1   0.0156(8) 0.0078(4) 0. 0.0156(8) 0. 0.0036(13)
  Sn2   0.0087(8) 0.0044(4) 0. 0.0087(8) 0. 0.0261(27)
  As1   0.0072(15) 0.0036(7) 0. 0.0072(15) 0. 0.0047(28)
  As2   0.0166(15) 0.0083(7) 0. 0.0166(15) 0. 0.0143(59)
  Sr1   0.0162(8) 0.0081(4) 0. 0.0162(8) 0. 0.0171(17)
_refine_ls_R_factor_all            0.033