#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002593.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_2002593
_chemical_name_systematic          'Copper(I) gadolinium bis(molybdate)'
_chemical_formula_structural       'Cu Gd (Mo O4)2'
_chemical_formula_sum              'Cu Gd Mo2 O8'
_publ_section_title
;
Ein Beitrag zur Kristallstruktur von Cu Sm Mo2 O8 und Cu Gd Mo2 O8
;
loop_
_publ_author_name
  'Krueger, T F'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    617
_journal_year                      1992
_journal_page_first                79
_journal_page_last                 83
_cell_length_a                     10.200(7)
_cell_length_b                     9.779(7)
_cell_length_c                     14.646(45)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1460.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  Gd3+   3.000
  Cu1+   1.000
  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
  Mo1   Mo6+   8 c 0.2221(4) 0.0019(4) 0.4437(3) 1.  0 d
  Mo2   Mo6+   8 c 0.6045(4) 0.3302(4) 0.8465(3) 1.  0 d
  Gd1   Gd3+   8 c 0.4674(2) 0.2237(2) 0.6051(1) 1.  0 d
  Cu1   Cu1+   8 c 0.1826(7) 0.8077(7) 0.3062(5) 1.  0 d
  O1    O2-    8 c 0.366(4) 0.092(4) 0.024(3) 1.  0 d
  O2    O2-    8 c 0.619(4) 0.102(4) 0.124(2) 1.  0 d
  O3    O2-    8 c 0.912(4) 0.010(4) 0.837(3) 1.  0 d
  O4    O2-    8 c 0.181(3) 0.111(3) 0.874(2) 1.  0 d
  O5    O2-    8 c 0.074(3) 0.210(3) 0.041(2) 1.  0 d
  O6    O2-    8 c 0.732(4) 0.771(4) 0.818(3) 1.  0 d
  O7    O2-    8 c 0.505(3) 0.755(3) 0.230(2) 1.  0 d
  O8    O2-    8 c 0.170(4) 0.890(4) .000(3) 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
  Mo1   0.0067(14) -0.0009(14) -0.0024(14) 0.0061(15) -0.0001(13) 0.0054(14)
  Mo2   0.0055(15) -0.0002(16) 0.0008(15) 0.0046(15) -0.0019(14) 0.0081(17)
  Gd1   0.0037(7) 0.0008(10) -0.0007(10) 0.0036(6) -0.0007(10) 0.0084(8)
  Cu1   0.0082(26) -0.0048(25) 0.0008(25) 0.0241(36) -0.0108(29) 0.0257(37)
_refine_ls_R_factor_all            0.069
_cod_database_code 2002593