#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008179.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_1008179
_chemical_name_systematic
;
Tricaesium trimanganese(III) tetravanadium oxide
;
_chemical_formula_structural       'Cs3 Mn3 V4 O16'
_chemical_formula_sum              'Cs3 Mn3 O16 V4'
_publ_section_title
;
Crystal Structure of a New Cesium Manganese Vanadium Oxide, Cs~3~ Mn~3~
V~4~ O~16~
;
loop_
_publ_author_name
  'le=Page, Y'
  'Strobel, P'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    21
_journal_year                      1982
_journal_page_first                620
_journal_page_last                 623
_cell_length_a                     5.1947(5)
_cell_length_b                     7.5017(7)
_cell_length_c                     11.4367(14)
_cell_angle_alpha                  77.70(1)
_cell_angle_beta                   89.72(1)
_cell_angle_gamma                  82.62(1)
_cell_volume                       431.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Mn3+   3.000
  V5+    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
  Cs1   Cs1+   1 a 0. 0. 0. 1.  0 d
  Cs2   Cs1+   2 i 0.11310(13) 0.26057(9) 0.48568(6) 1.  0 d
  Mn1   Mn3+   1 e 0.5 0.5 0. 1.  0 d
  Mn2   Mn3+   2 i 0.01090(22) 0.44142(16) 0.13212(11) 1.  0 d
  V1    V5+    2 i 0.5266(3) 0.13349(19) 0.23364(13) 1.  0 d
  V2    V5+    2 i 0.4748(3) 0.32817(18) 0.76158(12) 1.  0 d
  O1    O2-    2 i 0.8074(10) 0.6139(7) 0.0076(5) 1.  0 d
  O2    O2-    2 i 0.3898(12) 0.6394(9) 0.3667(6) 1.  0 d
  O3    O2-    2 i 0.6522(11) 0.1050(8) 0.3676(5) 1.  0 d
  O4    O2-    2 i 0.3386(11) 0.6038(7) 0.1322(5) 1.  0 d
  O5    O2-    2 i 0.6962(10) 0.2730(7) 0.1288(5) 1.  0 d
  O6    O2-    2 i 0.2071(11) 0.2371(8) 0.2354(5) 1.  0 d
  O7    O2-    2 i 0.1698(11) 0.4529(8) 0.7422(5) 1.  0 d
  O8    O2-    2 i 0.4535(12) 0.0841(8) 0.8117(6) 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
  Cs1   0.0185(4) -0.0022(3) 0.0085(3) 0.0138(3) -0.0084(3) 0.0297(4)
  Cs2   0.0267(3) 0.00142(23) 0.00101(23) 0.0221(3) -0.00536(22) 0.0222(3)
  Mn1   0.0043(7) -0.0012(5) 0.0010(5) 0.0075(7) -0.0018(6) 0.0102(7)
  Mn2   0.0059(5) -0.0008(4) 0.0012(4) 0.0078(5) -0.0014(4) 0.0109(5)
  V1    0.0069(6) -0.0011(4) 0.0005(5) 0.0080(5) -0.0015(4) 0.0128(6)
  V2    0.0082(6) -0.0022(4) 0.0014(5) 0.0084(5) -0.0040(5) 0.0134(6)
  O1    0.0101(25) -0.0003(19) 0.0005(20) 0.0043(22) -0.0009(19) 0.012(3)
  O2    0.021(3) -0.006(3) 0.007(3) 0.034(4) -0.012(3) 0.025(4)
  O3    0.012(3) -0.0003(23) -0.0005(24) 0.017(3) -0.0004(24) 0.021(3)
  O4    0.013(3) -0.0009(22) .0000(22) 0.013(3) -0.0046(22) 0.016(3)
  O5    0.0081(24) -0.003(2) 0.0041(21) 0.011(3) -0.0017(21) 0.015(3)
  O6    0.011(3) 0.0005(22) 0.0003(22) 0.015(3) 0.0042(22) 0.016(3)
  O7    0.015(3) -0.0025(23) -0.0008(23) 0.014(3) -0.0037(23) 0.017(3)
  O8    0.024(3) -0.0034(24) 0.007(3) 0.010(3) -0.013(3) 0.038(4)
_refine_ls_R_factor_all            0.052
_cod_database_code 1008179