#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001438.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_1001438
_chemical_name_systematic          'Lanthanum molybdenum oxide (1/7.7/14)'
_chemical_formula_structural       'La Mo7.7 O14'
_chemical_formula_sum              'La Mo7.7 O14'
_publ_section_title
;
Synthesis and structure of LaMo~7.7~O~14~, a novel compound containing
an Mo~8~ cluster
;
loop_
_publ_author_name
  'Leligny, H'
  'Ledesert, M'
  'Labbe, P'
  'Raveau, B'
  'McCarroll, W H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    87
_journal_year                      1990
_journal_page_first                35
_journal_page_last                 43
_cell_length_a                     11.1708(6)
_cell_length_b                     9.9848(9)
_cell_length_c                     9.1960(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1025.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c 2 a'
_symmetry_Int_Tables_number        41
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  'x,1/2+y,1/2-z'
  '-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo3+   3.250
  La3+   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
  Mo1   Mo3+   8 b -0.12154(5) 0.07458(5) 0.37944(5) 1.  0 d
  Mo2   Mo3+   8 b 0.12254(5) 0.08311(5) 0.37586(6) 1.  0 d
  Mo3   Mo3+   8 b 0. -0.16009(5) 0.38115(5) 1.  0 d
  Mo4   Mo3+   8 b 0.23430(6) -0.16269(7) 0.37616(7) 0.85  0 d
  La1   La3+   8 b 0.03038(7) 0. 0. 0.5  0 d
  O1    O2-    8 b 0.2665(7) 0. 0.5 0.5  0 d
  O2    O2-    8 b -0.0025(5) -0.1569(5) -0.2345(5) 1.  0 d
  O3    O2-    8 b -0.1258(5) -0.0815(4) 0.2456(7) 1.  0 d
  O4    O2-    8 b 0.1188(5) -0.0779(5) 0.2355(6) 1.  0 d
  O5    O2-    8 b -0.2548(4) 0.1703(5) 0.2580(6) 1.  0 d
  O6    O2-    8 b 0.1200(5) 0.2609(6) 0.4917(7) 1.  0 d
  O7    O2-    8 b -0.1230(5) 0.2482(6) 0.4860(5) 1.  0 d
  O8    O2-    8 b -0.2465(6) 0. 0.5 0.5  0 d
_refine_ls_R_factor_all            0.03