data_2002663
_chemical_name_systematic
;
Sodium magnesium copper trivanadate (1/1.6/.4/1)
;
_chemical_formula_structural       'Na (Mg1.64 Cu.36) (V3 O10)'
_chemical_formula_sum              'Cu.36 Mg1.64 Na O10 V3'
_publ_section_title
;
Synthese und Kristallstruktur von Na Mg1.64 Cu0.36 V3 O10
;
loop_
_publ_author_name
  'Martin, F-D'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    49
_journal_year                      1994
_journal_page_first                1329
_journal_page_last                 1333
_cell_length_a                     6.7261(8)
_cell_length_b                     6.7431(7)
_cell_length_c                     9.625(2)
_cell_angle_alpha                  100.705(9)
_cell_angle_beta                   104.57(1)
_cell_angle_gamma                  101.700(9)
_cell_volume                       400.6
_cell_formula_units_Z              2
_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
  Na1+   1.000
  Mg2+   2.000
  Cu2+   2.000
  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
  Na1   Na1+   2 i 0.0231(5) 0.1381(5) 0.8590(5) 1.  0 d
  Mg1   Mg2+   2 i 0.1839(3) 0.7059(3) 0.5204(3) 0.8  0 d
  Cu1   Cu2+   2 i 0.1839(3) 0.7059(3) 0.5204(3) 0.2  0 d
  Mg2   Mg2+   2 i 0.5677(4) 0.7407(4) 0.7921(3) 0.84  0 d
  Cu2   Cu2+   2 i 0.5677(4) 0.7407(4) 0.7921(3) 0.16  0 d
  V1    V5+    2 i 0.4262(3) 0.7279(3) 0.1146(2) 1.  0 d
  V2    V5+    2 i 0.0482(3) 0.6127(3) 0.8090(2) 1.  0 d
  V3    V5+    2 i 0.6611(3) 0.7311(3) 0.4528(2) 1.  0 d
  O1    O2-    2 i 0.243(1) 0.728(1) 0.744(1) 1.  0 d
  O2    O2-    2 i 0.871(1) 0.630(1) 0.512(1) 1.  0 d
  O3    O2-    2 i 0.499(1) 0.711(1) 0.564(1) 1.  0 d
  O4    O2-    2 i 0.520(1) 0.595(1) 0.255(1) 1.  0 d
  O5    O2-    2 i 0.893(1) 0.771(1) 0.845(1) 1.  0 d
  O6    O2-    2 i 0.912(1) 0.375(1) 0.708(1) 1.  0 d
  O7    O2-    2 i 0.366(1) 0.942(1) 0.181(1) 1.  0 d
  O8    O2-    2 i 0.194(1) 0.565(1) 0.980(1) 1.  0 d
  O9    O2-    2 i 0.755(1) 0.973(1) 0.456(1) 1.  0 d
  O10   O2-    2 i 0.604(1) 0.782(1) 0.027(1) 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
  Na1   0.025(1) 0.008(1) 0.010(1) 0.033(1) 0.028(1) 0.063(1)
  Mg1   0.008(1) 0.003(1) 0.002(1) 0.010(1) 0.001(1) 0.007(1)
  Cu1   0.008(1) 0.003(1) 0.002(1) 0.010(1) 0.001(1) 0.007(1)
  Mg2   0.009(1) 0.003(1) 0.003(1) 0.007(1) .000(1) 0.009(1)
  Cu2   0.009(1) 0.003(1) 0.003(1) 0.007(1) .000(1) 0.009(1)
  V1    0.012(1) 0.006(1) 0.004(1) 0.013(1) 0.004(1) 0.010(1)
  V2    0.010(1) 0.004(1) 0.004(1) 0.009(1) 0.002(1) 0.009(1)
  V3    0.010(1) 0.005(1) 0.002(1) 0.013(1) 0.002(1) 0.009(1)
  O1    0.018(1) 0.003(1) 0.006(1) 0.012(1) 0.004(1) 0.012(1)
  O2    0.011(1) 0.005(1) 0.005(1) 0.023(1) 0.006(1) 0.015(1)
  O3    0.016(1) 0.008(1) 0.019(1) 0.020(1) 0.002(1) 0.015(1)
  O4    0.019(1) 0.009(1) 0.003(1) 0.018(1) 0.004(1) 0.010(1)
  O5    0.016(1) 0.010(1) 0.006(1) 0.014(1) 0.002(1) 0.016(1)
  O6    0.018(1) 0.001(1) 0.002(1) 0.012(1) -0.002(1) 0.011(1)
  O7    0.013(1) 0.004(1) 0.002(1) 0.016(1) 0.007(1) 0.021(1)
  O8    0.018(1) 0.006(1) 0.002(1) 0.019(1) 0.004(1) 0.013(1)
  O9    0.024(1) 0.006(1) 0.006(1) 0.014(1) 0.004(1) 0.025(1)
  O10   0.016(1) 0.004(1) 0.008(1) 0.022(1) 0.010(1) 0.022(1)
_refine_ls_R_factor_all            0.064