#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008519.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_1008519
_chemical_name_systematic          'Hexapotassium tritin(III) arsenide'
_chemical_formula_structural       'K6 Sn3 As5'
_chemical_formula_sum              'As5 K6 Sn3'
_publ_section_title
;
Zintl-Phasen mit komplexen Anionen: Darstellung und
Einkristallstrukturbestimmung von KSnAs und
K~6~Sn~3~As~5~
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_[local]_cod_cif_authors_sg_H-M  'P m m n Z'
loop_
_publ_author_name
  'Klein, J'
  'Eisenmann, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                587
_journal_page_last                 594
_cell_length_a                     14.800(6)
_cell_length_b                     10.728(5)
_cell_length_c                     10.934(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1736.0
_cell_formula_units_Z              4
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  'x,1/2-y,z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,-z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Sn3+   3.000
  As3-  -3.000
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
  K1    K1+    8 g 0.1015(2) 0.0440(3) 0.1042(3) 1.  0 d
  K2    K1+    4 f 0.0297(3) 0.25 0.4124(5) 1.  0 d
  K3    K1+    8 g 0.3990(2) 0.0488(3) 0.7003(3) 1.  0 d
  K4    K1+    2 a 0.25 0.25 0.8992(9) 1.  0 d
  K5    K1+    2 b 0.25 0.75 0.5839(7) 1.  0 d
  Sn1   Sn3+   4 e 0.25 0.0808(1) 0.3952(1) 1.  0 d
  Sn2   Sn3+   4 f 0.6240(1) 0.25 0.1193(1) 1.  0 d
  Sn3   Sn3+   4 f 0.6492(1) 0.25 0.7337(1) 1.  0 d
  As1   As3-   4 e 0.25 0.9310(2) 0.8995(2) 1.  0 d
  As2   As3-   2 a 0.25 0.25 0.2172(3) 1.  0 d
  As3   As3-   2 a 0.25 0.25 0.5729(3) 1.  0 d
  As4   As3-   8 g 0.3936(1) 0.9419(1) 0.4071(1) 1.  0 d
  As5   As3-   4 f 0.5244(1) 0.25 0.9094(2) 1.  0 d
_refine_ls_R_factor_all            0.075