#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002674.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_2002674
_chemical_name_systematic
;
Copper magnesium barium neodymium molybdenum oxide (0.2/0.8/1/2/4/16)
;
_chemical_formula_structural       '(Cu0.22 Mg0.78) Ba Nd2 Mo4 O16'
_chemical_formula_sum              'Ba Cu.22 Mg.78 Mo4 Nd2 O16'
_publ_section_title
;
Ueber das Erdalkalimetall-Lanthanoid-Kupfer-Oxomolybdat (Cu0.22 Mg0.78)
Ba Nd2 Mo4 O16
;
loop_
_publ_author_name
  'Szillat, H'
  '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                577
_journal_page_last                 580
_cell_length_a                     5.351(1)
_cell_length_b                     12.891(2)
_cell_length_c                     19.39098(400)
_cell_angle_alpha                  90
_cell_angle_beta                   90.899(14)
_cell_angle_gamma                  90
_cell_volume                       1337.4
_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
  Cu2+   2.000
  Mg2+   2.000
  Mo6+   5.500
  Ba2+   2.000
  Nd3+   3.000
  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   Cu2+   4 e 0.5 0.1924(1) 0.25 0.22  0 d
  Mg1   Mg2+   4 e 0.5 0.1924(1) 0.25 0.78  0 d
  Mo1   Mo6+   8 f 0.5074(1) 0.0591(1) 0.0932(1) 1.  0 d
  Mo2   Mo6+   8 f 0.9954(1) 0.2630(1) 0.1523(1) 1.  0 d
  Ba1   Ba2+   4 e 0. 0.0286(1) 0.75 1.  0 d
  Nd1   Nd3+   8 f 0.9988(1) 0.8529(1) 0.0336(1) 1.  0 d
  O1    O2-    8 f 0.7473(3) 0.3560(2) 0.1391(1) 1.  0 d
  O2    O2-    8 f 0.2552(3) 0.0182(2) 0.0374(1) 1.  0 d
  O3    O2-    8 f 0.1517(3) 0.2421(1) 0.0711(1) 1.  0 d
  O4    O2-    8 f 0.6460(3) 0.1707(1) 0.0496(1) 1.  0 d
  O5    O2-    8 f 0.7304(3) 0.9618(2) 0.1058(1) 1.  0 d
  O6    O2-    8 f 0.8679(4) 0.1468(2) 0.1808(1) 1.  0 d
  O7    O2-    8 f 0.3767(3) 0.0874(1) 0.1716(1) 1.  0 d
  O8    O2-    8 f 0.2204(4) 0.3084(1) 0.2117(1) 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
  Cu1   0.0231(3) 0. -0.0087(3) 0.0229(4) 0. 0.0233(3)
  Mg1   0.0231(3) 0. -0.0087(3) 0.0229(4) 0. 0.0233(3)
  Mo1   0.01450(6) 0.00078(6) 0.00118(5) 0.01405(7) 0.00013(6) 0.01259(5)
  Mo2   0.01299(6) -0.00068(7) 0.00067(5) 0.01464(7) 0.00197(6) 0.01287(5)
  Ba1   0.02050(8) 0. 0.00021(6) 0.01481(7) 0. 0.01834(6)
  Nd1   0.00941(3) 0.00011(4) 0.00070(2) 0.00818(3) -0.00095(4) 0.01043(3)
  O1    0.0140(6) 0.0058(7) 0.0057(5) 0.0324(9) 0.0084(6) 0.0192(6)
  O2    0.0138(6) -0.0080(7) 0.0030(5) 0.0380(9) -0.0092(6) 0.0160(5)
  O3    0.0085(6) -0.0071(6) 0.0020(4) 0.0330(8) -0.0183(5) 0.0175(5)
  O4    0.0143(6) 0.0081(6) -0.0020(5) 0.0182(7) -0.0036(5) 0.0200(5)
  O5    0.0324(8) 0.0096(6) 0.0117(5) 0.0113(6) -0.0135(5) 0.0207(5)
  O6    0.0350(8) -0.0104(7) 0.0024(5) 0.0169(6) 0.0155(5) 0.0169(5)
  O7    0.0282(8) -0.0151(6) -0.0031(6) 0.0253(7) 0.0242(5) 0.0255(6)
  O8    0.0330(9) -0.0066(7) -0.0031(6) 0.0264(8) 0.0198(5) 0.0226(6)
_refine_ls_R_factor_all            0.066