#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001073.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_1001073
_chemical_name_systematic          'Pentaneodymium 16-oxotrimolybdate'
_chemical_formula_structural       'Nd5 Mo3 O16'
_chemical_formula_sum              'Mo3 Nd5 O16'
_publ_section_title
;
Structure du molybdite de neodyme Nd~5~ Mo~3~ O~16~
;
_space_group_IT_number           222
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_[local]_cod_cif_authors_sg_H-M  'P n -3 n Z'
loop_
_publ_author_name
  'Hubert, P H'
  'Michel, P'
  'Thozet, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    276
_journal_year                      1973
_journal_page_first                1779
_journal_page_last                 1781
_cell_length_a                     10.99(1)
_cell_length_b                     10.99(1)
_cell_length_c                     10.99(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1327.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.28(5)
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2+z,1/2+y'
  '1/2+x,-z,-y'
  '-x,1/2+z,-y'
  '-x,-z,1/2+y'
  'y,z,x'
  '1/2-y,1/2-z,x'
  'y,1/2-z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2+z,1/2+y,1/2+x'
  '-z,-y,1/2+x'
  '1/2+z,-y,-x'
  '-z,1/2+y,-x'
  'z,x,y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2-x,y'
  'z,1/2-x,1/2-y'
  '1/2+y,1/2+x,1/2+z'
  '-y,1/2+x,-z'
  '-y,-x,1/2+z'
  '1/2+y,-x,-z'
  '-x,-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-z,1/2-y'
  '1/2-x,z,y'
  'x,1/2-z,y'
  'x,z,1/2-y'
  '-y,-z,-x'
  '1/2+y,1/2+z,-x'
  '-y,1/2+z,1/2+x'
  '1/2+y,-z,1/2+x'
  '1/2-z,1/2-y,1/2-x'
  'z,y,1/2-x'
  '1/2-z,y,x'
  'z,1/2-y,x'
  '-z,-x,-y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2+x,-y'
  '-z,1/2+x,1/2+y'
  '1/2-y,1/2-x,1/2-z'
  'y,1/2-x,z'
  'y,x,1/2-z'
  '1/2-y,x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd0    0.000
  Mo0    0.000
  O0     0.000
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
  Nd1   Nd0    8 c 0. 0. 0. 1.  0 d
  Nd2   Nd0   12 e -0.02 0.25 0.25 1.  0 d
  Mo1   Mo0   12 d 0. 0.75 0.25 1.  0 d
  O1    O0    48 i 0.33 0.07 -0.13 1.  0 d
  O2    O0    16 f 0.128 0.128 0.128 1.  0 d
_refine_ls_R_factor_all            0.15
_cod_database_code 1001073