#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002661.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_2002661
_chemical_name_systematic
;
Potassium magnesium copper arsenate(V) (1/2.6/1.4/1)
;
_chemical_formula_structural       'K (Mg2.61 Cu0.39) Cu (As O4)3'
_chemical_formula_sum              'As3 Cu1.39 K Mg2.61 O12'
_publ_section_title
;
K (Mg2.61 Cu0.39) Cu (As O4)3: Eine weitere Verbindung mit
Johilleritstruktur
;
loop_
_publ_author_name
  'Osterloh, D'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    209
_journal_year                      1994
_journal_page_first                L19
_journal_page_last                 L21
_cell_length_a                     12.1676(30)
_cell_length_b                     12.6875(70)
_cell_length_c                     6.791(2)
_cell_angle_alpha                  90
_cell_angle_beta                   113.568(20)
_cell_angle_gamma                  90
_cell_volume                       960.9
_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
  K1+    1.000
  Cu2+   2.000
  Mg2+   2.000
  As5+   5.000
  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
  K1    K1+    4 e 0.5 0.4849(2) 0.25 1.  0 d
  Cu1   Cu2+   4 e 0. 0.5015(1) 0.25 1.  0 d
  Mg1   Mg2+   4 e 0. 0.2579(3) 0.25 1.  0 d
  Mg2   Mg2+   8 f 0.7781(2) 0.1577(2) 0.3617(3) 0.807  0 d
  Cu2   Cu2+   8 f 0.7781(2) 0.1577(2) 0.3617(3) 0.193  0 d
  As1   As5+   4 e 0. 0.2855(1) 0.75 1.  0 d
  As2   As5+   8 f 0.7375(1) 0.3848(1) 0.1286(1) 1.  0 d
  O1    O2-    8 f 0.319 0.495 0.874(1) 1.  0 d
  O2    O2-    8 f 0.604 0.121 0.261(1) 1.  0 d
  O3    O2-    8 f 0.34 0.669 0.116(1) 1.  0 d
  O4    O2-    8 f 0.283 0.689 0.681(1) 1.  0 d
  O5    O2-    8 f 0.462 0.712 0.525(1) 1.  0 d
  O6    O2-    8 f 0.613 0.888 0.314(1) 1.  0 d
_refine_ls_R_factor_all            0.057
_cod_database_code 2002661
_journal_paper_doi 10.1016/0925-8388(94)91065-0