#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001767.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_1001767
_chemical_name_systematic          'Lithium molybdenum(III) diphosphate'
_chemical_formula_structural       'Li Mo (P2 O7)'
_chemical_formula_sum              'Li Mo O7 P2'
_publ_section_title                'Li Mo P2 O7'
loop_
_publ_author_name
  'Ledain, S'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    52
_journal_year                      1996
_journal_page_first                1593
_journal_page_last                 1594
_cell_length_a                     4.8984(4)
_cell_length_b                     8.3919(8)
_cell_length_c                     7.034(1)
_cell_angle_alpha                  90
_cell_angle_beta                   109.33(1)
_cell_angle_gamma                  90
_cell_volume                       272.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo3+   3.000
  P5+    5.000
  Li1+   1.000
  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+   2 a 0.21270(8) 0.5 0.22578(6) 1.  0 d
  P1    P5+    2 a 0.4030(3) 0.1806(2) 0.0289(2) 1.  0 d
  P2    P5+    2 a 0.7937(3) 0.2851(2) 0.4194(2) 1.  0 d
  Li1   Li1+   2 a 0.797(2) 0.364(1) 0.821(2) 1.  0 d
  O1    O2-    2 a 0.0539(9) 0.3200(6) 0.3608(7) 1.  0 d
  O2    O2-    2 a 0.3985(8) 0.6822(5) 0.0963(6) 1.  0 d
  O3    O2-    2 a 0.1328(8) 0.7007(5) 0.3807(6) 1.  0 d
  O4    O2-    2 a 0.6172(7) 0.4331(5) 0.4226(6) 1.  0 d
  O5    O2-    2 a 0.2403(8) 0.3376(4) 0.0069(5) 1.  0 d
  O6    O2-    2 a 0.5967(8) 0.1593(4) 0.2607(5) 1.  0 d
  O7    O2-    2 a 0.7975(7) 0.5375(4) 0.0077(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Mo1   0.0047(1) -0.0003(3) 0.0023(1) 0.0034(1) -0.0005(3) 0.0051(1)
  P1    0.0058(5) -0.0005(4) 0.0022(4) 0.0047(5) -0.0013(4) 0.0053(5)
  P2    0.0060(5) -0.0001(4) 0.0015(4) 0.0060(5) 0.0008(4) 0.0053(5)
  O1    0.008(2) -0.001(1) 0.009(2) 0.011(2) 0.005(2) 0.020(2)
  O2    0.014(2) 0.001(1) 0.008(1) 0.007(2) 0.002(1) 0.011(2)
  O3    0.011(2) 0.002(1) 0.002(1) 0.010(2) -0.001(1) 0.005(2)
  O4    0.007(1) 0.002(1) -0.001(1) 0.009(2) -0.003(1) 0.015(2)
  O5    0.008(2) 0.002(1) 0.003(1) 0.005(1) -0.002(1) 0.009(2)
  O6    0.013(2) -0.003(1) 0.002(1) 0.007(2) -0.003(1) 0.008(1)
  O7    0.008(1) 0.002(1) 0.001(1) 0.006(1) .000(1) 0.009(1)
_refine_ls_R_factor_all            0.029
_cod_database_code 1001767