#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012179.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_2012179
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1001
_journal_page_last  1003
_publ_section_title
;
Pyrochlore-type tin niobate
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m'
loop_
_publ_author_name
  'Cruz, Luisa Paula'
  'Savariault, Jean-Michel'
  'Rocha, Jo\~ao'
_chemical_name_common  'tin niobate'
_chemical_formula_sum  'Nb1.84 O6.35 Sn1.59'
_chemical_formula_structural  'Sn1.43 Nb1.84 Sn0.16 O6.35'
_chemical_formula_analytical  'Sn(II)1.4 Nb(V)1.8 Sn(IV)0.2 O6.3'
_chemical_formula_iupac  'Sn1.59 Nb1.84 O6.35'
_chemical_formula_weight  461.08
_chemical_melting_point  1373
_symmetry_cell_setting  'cubic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, z, y'
  'y+1/4, -z, x+1/4'
  'y+1/4, x+1/4, -z'
  'x+1/4, -z, y+1/4'
  '-z, y+1/4, x+1/4'
  'z+1/4, x+1/4, -y'
  'y+1/4, z+1/4, -x'
  'z+1/4, y+1/4, -x'
  '-z+1/4, x, -y+1/4'
  'x+1/4, z+1/4, -y'
  'y, -z+1/4, -x+1/4'
  'x, -z+1/4, -y+1/4'
  '-z+1/4, y, -x+1/4'
  'x+1/4, -y, z+1/4'
  'y+1/4, -x, z+1/4'
  'x, -y+1/4, -z+1/4'
  'y, -x+1/4, -z+1/4'
  '-y, -z, -x'
  '-x+1/4, -y+1/4, z'
  '-y, -x, -z'
  '-z, -x, -y'
  '-z, -y, -x'
  'z, -x+1/4, -y+1/4'
  'x, y+1/2, z+1/2'
  'x, z+1/2, y+1/2'
  'y+1/4, -z+1/2, x+3/4'
  'y+1/4, x+3/4, -z+1/2'
  'x+1/4, -z+1/2, y+3/4'
  '-z, y+3/4, x+3/4'
  'z+1/4, x+3/4, -y+1/2'
  'y+1/4, z+3/4, -x+1/2'
  'z+1/4, y+3/4, -x+1/2'
  '-z+1/4, x+1/2, -y+3/4'
  'x+1/4, z+3/4, -y+1/2'
  'y, -z+3/4, -x+3/4'
  'x, -z+3/4, -y+3/4'
  '-z+1/4, y+1/2, -x+3/4'
  'x+1/4, -y+1/2, z+3/4'
  'y+1/4, -x+1/2, z+3/4'
  'x, -y+3/4, -z+3/4'
  'y, -x+3/4, -z+3/4'
  '-y, -z+1/2, -x+1/2'
  '-x+1/4, -y+3/4, z+1/2'
  '-y, -x+1/2, -z+1/2'
  '-z, -x+1/2, -y+1/2'
  '-z, -y+1/2, -x+1/2'
  'z, -x+3/4, -y+3/4'
  'x+1/2, y, z+1/2'
  'x+1/2, z, y+1/2'
  'y+3/4, -z, x+3/4'
  'y+3/4, x+1/4, -z+1/2'
  'x+3/4, -z, y+3/4'
  '-z+1/2, y+1/4, x+3/4'
  'z+3/4, x+1/4, -y+1/2'
  'y+3/4, z+1/4, -x+1/2'
  'z+3/4, y+1/4, -x+1/2'
  '-z+3/4, x, -y+3/4'
  'x+3/4, z+1/4, -y+1/2'
  'y+1/2, -z+1/4, -x+3/4'
  'x+1/2, -z+1/4, -y+3/4'
  '-z+3/4, y, -x+3/4'
  'x+3/4, -y, z+3/4'
  'y+3/4, -x, z+3/4'
  'x+1/2, -y+1/4, -z+3/4'
  'y+1/2, -x+1/4, -z+3/4'
  '-y+1/2, -z, -x+1/2'
  '-x+3/4, -y+1/4, z+1/2'
  '-y+1/2, -x, -z+1/2'
  '-z+1/2, -x, -y+1/2'
  '-z+1/2, -y, -x+1/2'
  'z+1/2, -x+1/4, -y+3/4'
  'x+1/2, y+1/2, z'
  'x+1/2, z+1/2, y'
  'y+3/4, -z+1/2, x+1/4'
  'y+3/4, x+3/4, -z'
  'x+3/4, -z+1/2, y+1/4'
  '-z+1/2, y+3/4, x+1/4'
  'z+3/4, x+3/4, -y'
  'y+3/4, z+3/4, -x'
  'z+3/4, y+3/4, -x'
  '-z+3/4, x+1/2, -y+1/4'
  'x+3/4, z+3/4, -y'
  'y+1/2, -z+3/4, -x+1/4'
  'x+1/2, -z+3/4, -y+1/4'
  '-z+3/4, y+1/2, -x+1/4'
  'x+3/4, -y+1/2, z+1/4'
  'y+3/4, -x+1/2, z+1/4'
  'x+1/2, -y+3/4, -z+1/4'
  'y+1/2, -x+3/4, -z+1/4'
  '-y+1/2, -z+1/2, -x'
  '-x+3/4, -y+3/4, z'
  '-y+1/2, -x+1/2, -z'
  '-z+1/2, -x+1/2, -y'
  '-z+1/2, -y+1/2, -x'
  'z+1/2, -x+3/4, -y+1/4'
  '-x, -y, -z'
  '-x, -z, -y'
  '-y-1/4, z, -x-1/4'
  '-y-1/4, -x-1/4, z'
  '-x-1/4, z, -y-1/4'
  'z, -y-1/4, -x-1/4'
  '-z-1/4, -x-1/4, y'
  '-y-1/4, -z-1/4, x'
  '-z-1/4, -y-1/4, x'
  'z-1/4, -x, y-1/4'
  '-x-1/4, -z-1/4, y'
  '-y, z-1/4, x-1/4'
  '-x, z-1/4, y-1/4'
  'z-1/4, -y, x-1/4'
  '-x-1/4, y, -z-1/4'
  '-y-1/4, x, -z-1/4'
  '-x, y-1/4, z-1/4'
  '-y, x-1/4, z-1/4'
  'y, z, x'
  'x-1/4, y-1/4, -z'
  'y, x, z'
  'z, x, y'
  'z, y, x'
  '-z, x-1/4, y-1/4'
  '-x, -y+1/2, -z+1/2'
  '-x, -z+1/2, -y+1/2'
  '-y-1/4, z+1/2, -x+1/4'
  '-y-1/4, -x+1/4, z+1/2'
  '-x-1/4, z+1/2, -y+1/4'
  'z, -y+1/4, -x+1/4'
  '-z-1/4, -x+1/4, y+1/2'
  '-y-1/4, -z+1/4, x+1/2'
  '-z-1/4, -y+1/4, x+1/2'
  'z-1/4, -x+1/2, y+1/4'
  '-x-1/4, -z+1/4, y+1/2'
  '-y, z+1/4, x+1/4'
  '-x, z+1/4, y+1/4'
  'z-1/4, -y+1/2, x+1/4'
  '-x-1/4, y+1/2, -z+1/4'
  '-y-1/4, x+1/2, -z+1/4'
  '-x, y+1/4, z+1/4'
  '-y, x+1/4, z+1/4'
  'y, z+1/2, x+1/2'
  'x-1/4, y+1/4, -z+1/2'
  'y, x+1/2, z+1/2'
  'z, x+1/2, y+1/2'
  'z, y+1/2, x+1/2'
  '-z, x+1/4, y+1/4'
  '-x+1/2, -y, -z+1/2'
  '-x+1/2, -z, -y+1/2'
  '-y+1/4, z, -x+1/4'
  '-y+1/4, -x-1/4, z+1/2'
  '-x+1/4, z, -y+1/4'
  'z+1/2, -y-1/4, -x+1/4'
  '-z+1/4, -x-1/4, y+1/2'
  '-y+1/4, -z-1/4, x+1/2'
  '-z+1/4, -y-1/4, x+1/2'
  'z+1/4, -x, y+1/4'
  '-x+1/4, -z-1/4, y+1/2'
  '-y+1/2, z-1/4, x+1/4'
  '-x+1/2, z-1/4, y+1/4'
  'z+1/4, -y, x+1/4'
  '-x+1/4, y, -z+1/4'
  '-y+1/4, x, -z+1/4'
  '-x+1/2, y-1/4, z+1/4'
  '-y+1/2, x-1/4, z+1/4'
  'y+1/2, z, x+1/2'
  'x+1/4, y-1/4, -z+1/2'
  'y+1/2, x, z+1/2'
  'z+1/2, x, y+1/2'
  'z+1/2, y, x+1/2'
  '-z+1/2, x-1/4, y+1/4'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, -z+1/2, -y'
  '-y+1/4, z+1/2, -x-1/4'
  '-y+1/4, -x+1/4, z'
  '-x+1/4, z+1/2, -y-1/4'
  'z+1/2, -y+1/4, -x-1/4'
  '-z+1/4, -x+1/4, y'
  '-y+1/4, -z+1/4, x'
  '-z+1/4, -y+1/4, x'
  'z+1/4, -x+1/2, y-1/4'
  '-x+1/4, -z+1/4, y'
  '-y+1/2, z+1/4, x-1/4'
  '-x+1/2, z+1/4, y-1/4'
  'z+1/4, -y+1/2, x-1/4'
  '-x+1/4, y+1/2, -z-1/4'
  '-y+1/4, x+1/2, -z-1/4'
  '-x+1/2, y+1/4, z-1/4'
  '-y+1/2, x+1/4, z-1/4'
  'y+1/2, z+1/2, x'
  'x+1/4, y+1/4, -z'
  'y+1/2, x+1/2, z'
  'z+1/2, x+1/2, y'
  '-z+1/2, x+1/4, y-1/4'
  'z+1/2, y+1/2, x'
_cell_length_a  10.539(2)
_cell_length_b  10.539(2)
_cell_length_c  10.539(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1170.5(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.233
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Nb1  .0000  .0000  .0000  .0150(2) Uani d SP  .920(8) . Nb
  Sn1  .0000  .0000  .0000  .0150(2) Uani d SP  .082(8) . Sn
  O1  .3140(3)  .1250  .1250  .0128(5) Uani d S 1.000 . O
  O2  .3750  .3750  .3750  .053(9) Uani d SP  .352(14) . O
  Sn21  .4849(14)  .4849(14)  .5297(12)  .011(3) Uani d SP  .0594(5) . Sn
  Sn22  .0000  .2765(14)  -.2765(14)  .037(7) Uani d SP  .0594(5) . Sn
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
  Nb1  .0150(2)  .0150(2)  .0150(2)  -.00133(11)  -.00133(11)  -.00133(11)
  Sn1  .0150(2)  .0150(2)  .0150(2)  -.00133(11)  -.00133(11)  -.00133(11)
  O1  .0134(12)  .0126(8)  .0126(8)  .000  .000  .0052(9)
  O2  .053(9)  .053(9)  .053(9)  .000  .000  .000
  Sn21  .011(6)  .011(6)  .011(4)  .003(4)  -.0026(15)  -.0026(15)
  Sn22  .027(10)  .042(6)  .042(6)  -.015(5)  -.015(5)  .008(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Nb1 O1 12 1.9813(10) ?
  Nb1 O1 18 1.9813(10) yes
  Nb1 O1 20 1.9813(10) ?
  Nb1 O1 76_445 1.9813(10) ?
  Nb1 O1 30_544 1.9813(10) ?
  Nb1 O1 53_454 1.9813(10) ?
  Sn21 O1 8_556 2.323(17) yes
  Sn21 O1 25 2.536(14) yes
  Sn21 O1 58 2.536(14) yes
  Sn21 O1 16_565 2.914(14) yes
  Sn21 O1 133_655 2.914(14) yes
  Sn21 O1 104_665 3.087(14) yes
  Sn21 O2 . 2.311(14) yes
  Sn21 O2 3_565 2.317(14) yes
  Sn22 O1 6_554 2.375(17) yes
  Sn22 O1 42_554 2.375(17) yes
  Sn22 O1 49_454 2.733(10) yes
  Sn22 O1 181 2.733(10) yes
  Sn22 O1 12 3.049(13) yes
  Sn22 O1 76_445 3.049(13) yes
  Sn22 O2 10 2.316(4) yes
  Sn22 O2 75_454 2.316(4) yes
  Sn21 Sn21 19_666  .386(15) ?
  Sn21 Sn22 130_655  .202(8) ?
  Sn22 Sn22 7  .395(15) ?
_cod_database_code 2012179