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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001802.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_1001802
_chemical_name_systematic
;
Cadmium molybdenum tungsten oxide (1/0.75/0.25/4)
;
_chemical_formula_structural       'Cd ((Mo0.75 W0.25) O4)'
_chemical_formula_sum            'Cd Mo0.75 O4 W0.25'
_[local]_cod_chemical_formula_sum_orig 'Cd Mo.75 O4 W.25'
_publ_section_title
;
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a Z'
loop_
_publ_author_name
  'Daturi, M'
  'Busca, G'
  'Borel, M M'
  'Leclaire, A'
  'Piaggio, P'
_journal_name_full                 'Journal of Physical Chemistry'
_journal_coden_ASTM                JPCHAX
_journal_volume                    101
_journal_year                      1997
_journal_page_first                4358
_journal_page_last                 4369
_cell_length_a                     5.158(1)
_cell_length_b                     5.158(1)
_cell_length_c                     11.187(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       297.6
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,1/4+z'
  '1/4+y,1/4-x,1/4+z'
  '-x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,3/4+x,3/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,3/4+z'
  '3/4+y,3/4-x,3/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,1/4-z'
  '1/4-y,1/4+x,1/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  W6+    6.000
  Cd2+   2.000
  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+   4 a 0. 0.25 0.125 0.75  0 d
  W1    W6+    4 a 0. 0.25 0.125 0.25  0 d
  Cd1   Cd2+   4 b 0. 0.25 0.625 1.  0 d
  O1    O2-   16 f 0.242(3) 0.408(2) 0.042(1) 1.  0 d
_refine_ls_R_factor_all            0.039
_cod_database_code 1001802
_journal_paper_doi 10.1021/jp963008x