#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001391.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_1001391
_chemical_name_systematic          'Rubidium molybdenum(III) diphosphate'
_chemical_formula_structural       'Rb Mo (P2 O7)'
_chemical_formula_sum              'Mo O7 P2 Rb'
_publ_section_title
;
Structure of a diphosphate of trivalent molybdenum Rb Mo P~2~ O~7~
;
loop_
_publ_author_name
  'Riou, D'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                989
_journal_page_last                 991
_cell_length_a                     7.5237(6)
_cell_length_b                     10.3537(8)
_cell_length_c                     8.3998(8)
_cell_angle_alpha                  90
_cell_angle_beta                   105.8320(69)
_cell_angle_gamma                  90
_cell_volume                       629.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo3+   3.000
  Rb1+   1.000
  P5+    5.000
  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+   4 e 0.23554(4) 0.60004(3) 0.75928(4) 1.  0 d
  Rb1   Rb1+   4 e 0.18674(6) 0.31780(5) 0.05344(6) 1.  0 d
  P1    P5+    4 e 0.4375(1) 0.6358(1) 0.1904(1) 1.  0 d
  P2    P5+    4 e 0.1309(1) 0.9015(1) 0.8272(1) 1.  0 d
  O1    O2-    4 e 0.3325(4) 0.5645(3) 0.3102(4) 1.  0 d
  O2    O2-    4 e 0.0810(4) 0.7326(3) 0.2546(4) 1.  0 d
  O3    O2-    4 e 0.6312(4) 0.5796(3) 0.2361(4) 1.  0 d
  O4    O2-    4 e 0.1378(4) 0.5914(3) 0.5050(4) 1.  0 d
  O5    O2-    4 e 0.3242(5) 0.6047(4) 0.0182(4) 1.  0 d
  O6    O2-    4 e 0.0017(4) 0.4996(3) 0.2222(4) 1.  0 d
  O7    O2-    4 e 0.4491(4) 0.7786(3) 0.2350(4) 1.  0 d
_refine_ls_R_factor_all            0.039
_cod_database_code 1001391