#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012607.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_2012607
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i40
_journal_page_last  i44
_publ_section_title
;
Synchrotron X-ray study of orthorhombic Rb~3~Ta~5~O~14~ with modified
pyrochlore structure.
;
loop_
_publ_author_name
  'du Boulay, Douglas'
  'Yamashita, Reiko'
  'Ishizawa, Nobuo'
_chemical_formula_sum  'O14 Rb3 Ta5'
_chemical_formula_weight  1385.13
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  -p_2ac_2n
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  -x,-y,-z
  1/2+x,+y,1/2-z
  1/2-x,1/2+y,1/2+z
  +x,1/2-y,+z
_cell_length_a  7.3677(3)
_cell_length_b  14.7904(19)
_cell_length_c  25.379(3)
_cell_angle_alpha  90.000(9)
_cell_angle_beta  90.000(9)
_cell_angle_gamma  90.000(9)
_cell_volume  2765.6(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  6.653
_diffrn_ambient_temperature  298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Ta1 .59012(5) .25000 .055516(12) .00847(11) Uani ? ? 1.00000 ? ?
  Ta2 .56477(4) .75000 .056538(12) .00790(11) Uani ? ? 1.00000 ? ?
  Ta3 .87054(3) .122947(14) .153044(9) .00797(8) Uani ? ? 1.00000 ? ?
  Ta4 .86990(3) .619041(14) .143707(9) .00798(8) Uani ? ? 1.00000 ? ?
  Ta5 .10701(4) .25000 .055358(12) .00766(11) Uani ? ? 1.00000 ? ?
  Ta6 .08242(4) .75000 .061507(12) .00728(10) Uani ? ? 1.00000 ? ?
  Ta7 .14177(3) .510800(15) .244574(9) .00820(8) Uani ? ? 1.00000 ? ?
  Rb1 .3492(3) .25000 .20738(6) .0614(11) Uani ? ? 1.00000 ? ?
  Rb2 .3772(2) .75000 .20607(6) .0434(7) Uani ? ? 1.00000 ? ?
  Rb3 .77262(18) .48708(8) .01916(4) .0448(5) Uani ? ? 1.00000 ? ?
  Rb4 .3709(2) .49714(10) .11782(4) .0570(7) Uani ? ? 1.00000 ? ?
  O1 .8554(8) .25000 .0140(2) .009(2) Uani ? ? 1.00000 ? ?
  O2 .8292(9) .75000 .0189(2) .010(2) Uani ? ? 1.00000 ? ?
  O3 .6766(7) .1562(3) .10024(17) .0128(16) Uani ? ? 1.00000 ? ?
  O4 .6557(7) .6541(3) .10003(19) .0142(17) Uani ? ? 1.00000 ? ?
  O5 .3505(9) .25000 .0841(3) .014(2) Uani ? ? 1.00000 ? ?
  O6 .3275(9) .75000 .0881(3) .014(2) Uani ? ? 1.00000 ? ?
  O7 .0439(7) .1418(3) .08610(17) .0143(17) Uani ? ? 1.00000 ? ?
  O8 .0340(7) .6249(3) .07541(17) .0127(16) Uani ? ? 1.00000 ? ?
  O9 .9087(10) .25000 .1707(3) .014(2) Uani ? ? 1.00000 ? ?
  O10 .9497(10) .75000 .1378(2) .011(2) Uani ? ? 1.00000 ? ?
  O11 .7068(7) .0946(3) .20634(17) .0135(17) Uani ? ? 1.00000 ? ?
  O12 .7142(7) .6091(3) .20344(17) .0130(16) Uani ? ? 1.00000 ? ?
  O13 1.0823(6) .0851(3) .19225(17) .0113(15) Uani ? ? 1.00000 ? ?
  O14 1.0809(6) .5991(3) .19004(17) .0118(16) Uani ? ? 1.00000 ? ?
  O15 .4014(6) .5111(3) .22497(18) .0124(17) Uani ? ? 1.00000 ? ?
  O16 .8478(7) .0015(2) .12222(18) .0104(16) Uani ? ? 1.00000 ? ?
  O17 .5121(6) .1633(3) -.00075(16) .0119(16) Uani ? ? 1.00000 ? ?
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
  Ta1 .00412(11) .01309(11) .00819(11) .00000 -.00125(10) .00000
  Ta2 .00292(11) .01326(11) .00751(10) .00000 -.00061(9) .00000
  Ta3 .00584(9) .00896(8) .00912(8) -.00045(6) -.00032(7) .00080(6)
  Ta4 .00563(9) .00884(8) .00945(8) -.00037(6) -.00032(7) .00086(6)
  Ta5 .00433(11) .01144(11) .00722(10) .00000 .00070(9) .00000
  Ta6 .00347(11) .01085(10) .00752(10) .00000 .00033(9) .00000
  Ta7 .00286(8) .01291(8) .00883(8) .00011(7) -.00047(7) .00035(7)
  Rb1 .0707(13) .0767(12) .0368(7) .00000 -.0074(9) .00000
  Rb2 .0410(8) .0501(7) .0392(7) .00000 .0011(7) .00000
  Rb3 .0415(6) .0664(6) .0265(3) -.0166(5) -.0049(5) .0027(4)
  Rb4 .0418(7) .1057(11) .0234(4) -.0116(6) .0050(5) -.0050(5)
  O1 .005(2) .011(2) .010(2) .00000 .000(2) .00000
  O2 .009(2) .012(2) .010(2) .00000 .000(2) .00000
  O3 .0111(18) .0141(15) .0131(16) -.0007(15) -.0046(16) .0019(14)
  O4 .0109(18) .0167(17) .0151(17) .0015(16) -.0037(17) .0044(15)
  O5 .010(2) .017(2) .016(2) .00000 .001(2) .00000
  O6 .006(2) .020(2) .016(2) .00000 -.003(2) .00000
  O7 .014(2) .0180(17) .0111(15) -.0004(17) .0028(17) -.0022(15)
  O8 .014(2) .0123(15) .0120(15) .0015(15) .0029(17) -.0001(13)
  O9 .015(3) .010(2) .016(2) .00000 -.005(3) .00000
  O10 .013(3) .0061(18) .014(2) .00000 -.001(2) .00000
  O11 .016(2) .0109(14) .0138(16) .0002(15) .0055(17) .0020(13)
  O12 .0113(18) .0151(16) .0125(16) -.0015(15) .0027(17) .0010(14)
  O13 .0081(16) .0130(15) .0127(15) .0004(14) -.0023(15) .0030(13)
  O14 .0070(16) .0144(15) .0139(16) -.0010(14) -.0040(15) .0034(14)
  O15 .0035(16) .0237(19) .0100(15) -.0001(15) -.0026(15) -.0032(15)
  O16 .012(2) .0092(14) .0095(15) .0028(13) -.0005(16) -.0001(11)
  O17 .0063(16) .0166(17) .0128(15) -.0022(14) -.0026(16) .0001(13)
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
  Ta1 O3 . 8_555 1.902(4) no
  Ta1 O3 . . 1.902(4) y
  Ta1 O5 . . 1.909(7) y
  Ta1 O17 . 8_555 2.003(4) no
  Ta1 O17 . . 2.003(4) y
  Ta1 O1 . . 2.220(6) y
  Ta2 O4 . 8_565 1.918(5) no
  Ta2 O4 . . 1.918(5) y
  Ta2 O6 . . 1.923(7) y
  Ta2 O17 . 5_665 1.992(4) no
  Ta2 O17 . 4_655 1.992(4) y
  Ta2 O2 . . 2.170(6) y
  Ta3 O11 . . 1.860(5) y
  Ta3 O13 . . 1.934(4) y
  Ta3 O9 . . 1.9519(18) y
  Ta3 O16 . . 1.967(4) y
  Ta3 O3 . . 2.020(5) y
  Ta3 O7 . 1_655 2.144(5) y
  Ta4 O16 . 8_555 1.871(4) y
  Ta4 O12 . . 1.907(5) y
  Ta4 O14 . . 1.972(4) y
  Ta4 O4 . . 1.997(5) y
  Ta4 O10 . . 2.030(2) y
  Ta4 O8 . 1_655 2.115(5) y
  Ta5 O7 . . 1.840(5) y
  Ta5 O7 . 8_555 1.840(5) no
  Ta5 O5 . . 1.937(7) y
  Ta5 O2 . 4_645 1.941(6) y
  Ta5 O1 . 1_455 2.130(6) y
  Ta6 O8 . 8_565 1.917(4) no
  Ta6 O8 . . 1.917(4) y
  Ta6 O6 . . 1.928(7) y
  Ta6 O1 . 4_655 1.971(6) y
  Ta6 O2 . 1_455 2.157(6) y
  Ta6 O10 . 1_455 2.168(6) y
  Ta7 O15 . 6_455 1.932(5) y
  Ta7 O14 . 1_455 1.955(4) y
  Ta7 O15 . . 1.977(5) y
  Ta7 O13 . 8_455 1.992(4) y
  Ta7 O12 . 6_455 2.035(4) y
  Ta7 O11 . 3_455 2.052(4) y
  Ta7 Rb4 . . 3.6385(13) y
  Rb1 O9 . 3_455 3.126(7) y
  Rb1 O5 . . 3.128(7) y
  Rb1 O13 . 8_455 3.156(5) no
  Rb1 O13 . 1_455 3.156(5) y
  Rb1 O11 . 6_455 3.343(4) no
  Rb1 O11 . 3_455 3.343(4) y
  Rb1 O9 . 1_455 3.377(8) y
  Rb1 O11 . 8_555 3.496(5) no
  Rb1 O11 . . 3.496(5) y
  Rb1 O3 . 8_555 3.891(5) no
  Rb1 O3 . . 3.891(5) y
  Rb1 O15 . 8_555 3.906(5) no
  Rb1 O15 . . 3.906(5) y
  Rb1 O13 . 6_455 3.923(5) no
  Rb1 O13 . 3_455 3.923(5) y
  Rb1 O7 . 8_555 4.134(5) no
  Rb1 O7 . . 4.134(5) y
  Rb1 O9 . . 4.226(8) y
  Rb1 Rb1 . 3_555 4.272(3) no
  Rb1 Rb1 . 3_455 4.272(3) y
  Rb1 Rb4 . 8_555 4.3072(17) no
  Rb1 Rb4 . . 4.3072(17) y
  Rb2 O6 . . 3.016(7) y
  Rb2 O14 . 8_465 3.148(5) no
  Rb2 O14 . 1_455 3.148(5) y
  Rb2 O12 . 8_565 3.242(5) no
  Rb2 O12 . . 3.242(5) y
  Rb2 O12 . 6_455 3.325(5) no
  Rb2 O12 . 3_465 3.325(5) y
  Rb2 O15 . 8_565 3.571(5) no
  Rb2 O15 . . 3.571(5) y
  Rb2 O10 . 1_455 3.595(7) y
  Rb2 O4 . 8_565 3.669(5) no
  Rb2 O4 . . 3.669(5) y
  Rb2 O14 . 6_455 3.766(5) no
  Rb2 O14 . 3_465 3.766(5) y
  Rb2 O10 . 3_465 3.999(6) y
  Rb2 Rb2 . 3_465 4.306(2) no
  Rb2 Rb2 . 3_565 4.306(2) y
  Rb2 Rb4 . 8_565 4.3595(17) no
  Rb2 Rb4 . . 4.3595(17) y
  Rb3 O16 . 8_555 2.679(5) y
  Rb3 O17 . 8_555 2.981(5) y
  Rb3 O3 . 8_555 3.038(5) y
  Rb3 O8 . 1_655 3.147(5) y
  Rb3 O7 . 8_655 3.243(5) y
  Rb3 O8 . 5_665 3.245(5) y
  Rb3 O4 . . 3.325(5) y
  Rb3 O17 . 4_655 3.378(5) y
  Rb3 Rb3 . 5_765 3.5097(19) y
  Rb3 O1 . . 3.5615(16) y
  Rb3 Rb4 . 5_665 3.6412(16) y
  Rb3 O7 . 4_655 3.768(5) y
  Rb3 Rb4 . . 3.8796(18) y
  Rb3 O2 . . 3.9110(15) y
  Rb3 Rb3 . 5_665 4.1508(19) y
  Rb3 Rb4 . 1_655 5.072(2) y
  Rb4 O15 . . 2.736(5) y
  Rb4 O13 . 8_455 3.093(5) y
  Rb4 O4 . . 3.162(5) y
  Rb4 O14 . 1_455 3.193(5) y
  Rb4 O3 . 8_555 3.228(5) y
  Rb4 O7 . 8_555 3.267(5) y
  Rb4 O8 . . 3.300(5) y
  Rb4 O16 . 8_555 3.515(5) y
  Rb4 O11 . 8_555 3.607(5) y
  Rb4 O12 . . 3.723(5) y
  Rb4 O5 . . 3.757(2) y
  Rb4 O6 . . 3.829(2) y
  Rb4 O16 . 8_455 3.856(5) y
  Rb4 O17 . 4_655 3.951(4) y
  Rb4 O17 . 8_555 3.971(4) y