#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002679.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_2002679
_chemical_name_systematic
;
Kalium trimagnesium palladium tris(arsenate(V))
;
_chemical_formula_structural       'K Mg3 Pd (As O4)3'
_chemical_formula_sum              'As3 K Mg3 O12 Pd'
_publ_section_title
;
Ueber das erste Oxopalladato-Arsenat: K Mg3 Pd (As O4)3
;
loop_
_publ_author_name
  'Frerichs, D'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                867
_journal_page_last                 870
_cell_length_a                     12.098(3)
_cell_length_b                     12.853(5)
_cell_length_c                     6.688(3)
_cell_angle_alpha                  90
_cell_angle_beta                   112.91(3)
_cell_angle_gamma                  90
_cell_volume                       957.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As5+   5.000
  Pd2+   2.000
  K1+    1.000
  Mg2+   2.000
  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
  As1   As5+   4 e -1. -1. -1. 1.  0 dum
  As2   As5+   8 f 0.7362(1) 0.3846(1) 0.1286(2) 1.  0 d
  Pd1   Pd2+   4 e -1. -1. -1. 1.  0 dum
  K1    K1+    4 e 0.5 0.4882(4) 0.25 1.  0 d
  Mg1   Mg2+   4 e -1. -1. -1. 1.  0 dum
  Mg2   Mg2+   8 f 0.7826(3) 0.1585(3) 0.3731(7) 1.  0 d
  O1    O2-    8 f 0.316(1) 0.497(1) 0.873(1) 1.  0 d
  O2    O2-    8 f 0.606(1) 0.127(1) 0.268(1) 1.  0 d
  O3    O2-    8 f 0.337(1) 0.668(1) 0.116(1) 1.  0 d
  O4    O2-    8 f 0.282(1) 0.687(1) 0.679(1) 1.  0 d
  O5    O2-    8 f 0.463(1) 0.711(1) 0.520(1) 1.  0 d
  O6    O2-    8 f 0.613(1) 0.884(1) 0.310(1) 1.  0 d
_refine_ls_R_factor_all            0.072