#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002584.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_2002584
_chemical_name_systematic
;
Hexacopper(I) tetralanthanum nonakis(molybdate)
;
_chemical_formula_structural       'Cu6 La4 (Mo O4)9'
_chemical_formula_sum              'Cu6 La4 Mo9 O36'
_publ_section_title                'Zur Kenntnis von Cu6 La4 Mo9 O36'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 c H'
loop_
_publ_author_name
  'Krueger, T F'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    614
_journal_year                      1992
_journal_page_first                35
_journal_page_last                 37
_cell_length_a                     20.892(5)
_cell_length_b                     20.892(5)
_cell_length_c                     12.754(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       4821.0
_cell_formula_units_Z              6
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+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,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  La3+   3.000
  Mo6+   6.000
  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
  Cu1   Cu1+  18 b 0.4300(8) 0.1140(8) 0.5543(13) 1.  0 d
  Cu2   Cu1+  18 b 0.0484(10) 0.8736(10) 0.5240(16) 1.  0 d
  La1   La3+  18 b 0.4846(2) 0.0128(2) 0.0629(6) 1.  0 d
  La2   La3+   6 a 0. 0. 0. 1.  0 d
  Mo1   Mo6+  18 b 0.2892(3) 0.0187(3) 0.0095(7) 1.  0 d
  Mo2   Mo6+  18 b 0.1010(3) 0.1507(3) 0.2467(6) 1.  0 d
  Mo3   Mo6+  18 b 0.6221(4) 0.1270(4) 0.2976(7) 1.  0 d
  O1    O2-   18 b 0.074(3) 0.272(3) 0.979(4) 1.  0 d
  O2    O2-   18 b 0.252(3) 0.360(4) 0.078(5) 1.  0 d
  O3    O2-   18 b 0.044(3) 0.110(3) 0.134(4) 1.  0 d
  O4    O2-   18 b 0.284(3) 0.193(3) 0.051(4) 1.  0 d
  O5    O2-   18 b 0.450(3) 0.280(3) 0.304(4) 1.  0 d
  O6    O2-   18 b 0.231(3) 0.160(3) 0.831(4) 1.  0 d
  O7    O2-   18 b 0.478(3) 0.742(3) 0.673(3) 1.  0 d
  O8    O2-   18 b 0.318(4) 0.472(4) 0.913(5) 1.  0 d
  O9    O2-   18 b 0.461(3) 0.560(3) 0.938(3) 1.  0 d
  O10   O2-   18 b 0.291(4) 0.069(4) 0.120(5) 1.  0 d
  O11   O2-   18 b 0.334(5) 0.306(5) 0.192(6) 1.  0 d
  O12   O2-   18 b 0.580(4) 0.281(4) 0.174(5) 1.  0 d
_refine_ls_R_factor_all            0.085
_cod_database_code 2002584