#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002592.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_2002592
_chemical_name_systematic          'Copper(I) samarium bis(molybdate)'
_chemical_formula_structural       'Cu Sm (Mo O4)2'
_chemical_formula_sum              'Cu Mo2 O8 Sm'
_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                     10.302(3)
_cell_length_b                     9.796(5)
_cell_length_c                     14.697(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1483.2
_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
  Sm3+   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 0.2225(1) 0.0014(2) 0.4434(1) 1.  0 d
  Mo2   Mo6+   8 c 0.6046(1) 0.3289(2) 0.8467(1) 1.  0 d
  Sm1   Sm3+   8 c 0.4672(1) 0.2237(1) 0.6049(1) 1.  0 d
  Cu1   Cu1+   8 c 0.1820(3) 0.8062(3) 0.3070(2) 1.  0 d
  O1    O2-    8 c 0.366(1) 0.088(2) 0.024(1) 1.  0 d
  O2    O2-    8 c 0.616(2) 0.095(2) 0.127(1) 1.  0 d
  O3    O2-    8 c 0.910(1) 0.007(2) 0.835(1) 1.  0 d
  O4    O2-    8 c 0.182(1) 0.112(1) 0.873(1) 1.  0 d
  O5    O2-    8 c 0.078(2) 0.209(2) 0.041(1) 1.  0 d
  O6    O2-    8 c 0.737(1) 0.774(1) 0.819(1) 1.  0 d
  O7    O2-    8 c 0.510(1) 0.754(1) 0.227(1) 1.  0 d
  O8    O2-    8 c 0.172(1) 0.886(2) 0.998(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
  Mo1   0.0058(5) 0.0003(5) -0.0002(5) 0.0070(5) -0.0002(5) 0.0078(5)
  Mo2   0.0049(5) 0.0011(6) .0000(5) 0.0120(6) -0.0024(5) 0.0081(6)
  Sm1   0.0043(3) -0.0003(3) .0000(3) 0.0076(3) 0.0002(3) 0.0069(3)
  Cu1   0.0105(10) -0.0027(10) -0.0012(9) 0.0263(14) -0.0086(10) 0.0171(11)
_refine_ls_R_factor_all            0.063
_cod_database_code 2002592