#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012328.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_2012328
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1231
_journal_page_last  1233
_publ_section_title
;
The trigonal structure of sodium calcium germanate, Na~2.54~Ca~1.73~Ge~3~O~9~
;
loop_
_publ_author_name
  'Nishi, Fumito'
_chemical_formula_moiety  'Ca1.73 Ge3 Na2.54 O9'
_chemical_formula_sum  'Ca1.73 Ge3 Na2.54 O9'
_chemical_formula_weight  489.5
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 3 1 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,1/3+z'
  'y-x,-x,2/3+z'
  'y,x,-z'
  '-x,y-x,1/3-z'
  'x-y,-y,2/3-z'
_cell_length_a  10.780(2)
_cell_length_b  10.780(2)
_cell_length_c  13.449(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  1353.5(3)
_cell_formula_units_Z  6
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  3.60
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Ge1  .19680(10)
  .14950(10)
  .77072(8)  .0120(10)
  Uani 1.0 Ge
  Ge2  .49840(10)
  .32370(10)
  .89852(7)  .0110(10)
  Uani 1.0 Ge
  Ge3  .62780(10)
  .14840(10)
  .76144(7)  .0110(10)
  Uani 1.0 Ge
  M1(Na)  .3154(4)  -.0136(4)  .5848(3)  .027(2) Uani  .56(2) Na
  M1(Ca)  .3154(4)  -.0136(4)  .5848(3)  .027(2) Uani  .44(2) Ca
  M2(Na)  .5057(9)  .3419(8)  .6642(4)  .035(2) Uani  .93(2) Na
  M2(Ca)  .5057(9)  .3419(8)  .6642(4)  .035(2) Uani  .07(2) Ca
  M3(Na)  .8150(10)
  .0  .33333  .032(2) Uani  .54(4) Na
  M4(Na)  .5198(6)  .3589(6)  .1596(3)  .037(2) Uani  .72(2) Na
  M4(Ca)  .5198(6)  .3589(6)  .1596(3)  .037(2) Uani  .28(2) Ca
  M5(Na)  .8241(3)  .0  .83333  .0200(10)
  Uani  .12(4) Na
  M5(Ca)  .8241(3)  .0  .83333  .0200(10)
  Uani  .88(4) Ca
  M6(Ca)  .3074(3)  .0  .33333  .0190(10)
  Uani 1.0 Ca
  O1  .183(2)  .018(2)  .8630(10)
  .023(3) Uiso  .5 O
  O2  .568(2)  .023(2)  .8640(10)
  .022(3) Uiso  .5 O
  O3  .349(2)  .283(2)  .8270(10)
  .051(3) Uiso 1.0 O
  O4  .5990(10)
  .2740(10)
  .8220(10)
  .048(4) Uiso 1.0 O
  O5  .2580(10)
  .1560(10)
  .6511(8)  .032(3) Uiso 1.0 O
  O6  .4330(10)
  .2380(10)
  .0095(8)  .039(3) Uiso 1.0 O
  O7  .5490(10)
  .0790(10)
  .6546(8)  .033(3) Uiso 1.0 O
  O8  .0600(10)
  .1850(10)
  .7912(7)  .027(3) Uiso 1.0 O
  O9  .5960(10)
  .5080(10)
  .8871(8)  .031(4) Uiso 1.0 O
  O10  .8100(10)
  .2140(10)
  .7724(7)  .029(3) Uiso 1.0 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ge1  .0185(9)  .0242(9)  .0331(7)  .0100(7)  -.0037(7)  -.0082(6)
  Ge2  .0281(9)  .0269(9)  .0195(7)  .0196(7)  -.0036(7)  -.0043(5)
  Ge3  .0185(9)  .0183(8)  .0261(7)  .0122(7)  .0028(5)  .0004(6)
  M1  .067(5)  .045(5)  .058(3)  .037(4)  -.021(12)  -.016(5)
  M2  .070(4)  .106(7)  .047(4)  .054(5)  .006(4)  .028(5)
  M3  .052(7)  .136(9)  .030(3)  .068(4)  .022(6)  .044(11)
  M4  .062(6)  .134(7)  .055(4)  .073(5)  -.023(3)  -.042(7)
  M5  .039(4)  .038(4)  .040(3)  .019(2)  .0035(7)  .0069(14)
  M6  .038(4)  .028(4)  .040(3)  .014(2)  .0001(6)  .0002(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  M1 O6 . 6_555 2.310(10)
  yes
  M1 O5 . . 2.380(10)
  yes
  M1 O7 . . 2.390(10)
  yes
  M1 O9 . 5_656 2.410(10)
  yes
  M1 O8 . 3_554 2.520(8) yes
  M1 O10 . 3_664 2.730(10)
  yes
  M2 O5 . . 2.410(10)
  yes
  M2 O7 . 5_666 2.390(10)
  yes
  M2 O4 . . 2.60(2) yes
  M2 O3 . . 2.64(2) yes
  M2 O2 . 3_664 2.240(10)
  yes
  M2 O2 . 5_666 3.16(2) yes
  M2 O6 . 3_665 2.915(8) yes
  M2 O4 . 3_664 2.850(10)
  yes
  M2 O7 . . 3.09(2) yes
  M3 O6 . 2_655 2.440(10)
  yes
  M3 O6 . 5_655 2.440(10)
  yes
  M3 O1 . 2_654 2.570(10)
  yes
  M3 O1 . 5_656 2.570(10)
  yes
  M3 O3 . 2_654 2.79(2) yes
  M3 O3 . 5_656 2.79(2) yes
  M3 O8 . 2_654 3.115(9) yes
  M3 O8 . 5_656 3.115(9) yes
  M4 O6 . . 2.330(10)
  yes
  M4 O7 . 3_664 2.370(10)
  yes
  M4 O4 . 2_654 2.430(10)
  yes
  M4 O3 . 4_556 2.51(2) yes
  M4 O9 . 4_556 2.700(10)
  yes
  M4 O10 . 2_654 2.821(8) yes
  M4 O9 . 2_654 2.900(9) yes
  M5 O5 . 2_655 2.270(10)
  yes
  M5 O5 . 5_656 2.270(10)
  yes
  M5 O8 . 1_655 2.386(8) yes
  M5 O8 . 6_656 2.386(8) yes
  M5 O10 . . 2.520(10)
  yes
  M5 O10 . 6_556 2.520(10)
  yes
  M5 O2 . . 2.92(2) yes
  M5 O2 . 6_556 2.92(2) yes
  M6 O10 . 3_664 2.274(9) yes
  M6 O10 . 4_546 2.274(9) yes
  M6 O9 . 2_654 2.300(10)
  yes
  M6 O9 . 5_656 2.300(10)
  yes
  M6 O8 . 3_554 2.412(8) yes
  M6 O8 . 4_556 2.412(8) yes
  Ge1 O8 . . 1.721(13) yes
  Ge1 O5 . . 1.727(11) yes
  Ge1 O3 . . 1.725(15) yes
  Ge1 O1 . . 1.833(16) yes
  Ge1 O1 . 6_556 1.719(18) yes
  Ge2 O9 . . 1.728(10) yes
  Ge2 O6 . 1_556 1.711(10) yes
  Ge2 O3 . . 1.734(19) yes
  Ge2 O4 . . 1.762(13) yes
  Ge3 O7 . . 1.646(10) yes
  Ge3 O2 . . 1.809(15) yes
  Ge3 O2 . 6_556 1.694(17) yes
  Ge3 O10 . . 1.729(10) yes
  Ge3 O4 . . 1.736(13) yes