#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000501.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_1000501
_chemical_name_systematic          'Lanthanum molybdenum oxide (7/7/30)'
_chemical_formula_structural       'La7 Mo7 O30'
_chemical_formula_sum              'La7 Mo7 O30'
_publ_section_title
;
Ab initio determination of the novel perovskite-related structure of
La7 Mo7 O30 from powder diffraction
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name
  'Goutenoire, F'
  'Retoux, R'
  'Suard, E'
  'Lacorre, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    142
_journal_year                      1999
_journal_page_first                228
_journal_page_last                 235
_cell_length_a                     17.00639(20)
_cell_length_b                     17.00639(20)
_cell_length_c                     6.8613(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1718.5
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Mo6+   5.571
  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
  La1   La3+   3 a 0. 0. 0. 1.  0 d
  Mo1   Mo6+   3 b 0. 0. 0.5 1.  0 d
  La2   La3+  18 f 0.7800(1) -0.0167(1) 0.3342(4) 1.  0 d
  Mo2   Mo6+  18 f 0.2001(1) 0.0131(2) 0.1660(6) 1.  0 d
  O1    O2-   18 f 0.248(1) 0.089(1) 0.343(2) 1.  0 d
  O2    O2-   18 f 0.293(1) 0.039(1) -0.003(2) 1.  0 d
  O3    O2-   18 f 0.182(1) 0.124(1) 0.014(3) 1.  0 d
  O4    O2-   18 f 0.204(1) -0.075(1) 0.319(2) 1.  0 d
  O5    O2-   18 f 0.036(1) 0.104(1) 0.319(2) 1.  0 d
_refine_ls_R_factor_all            0.0515
_cod_database_code 1000501