#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003173.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_2003173
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     313
_journal_page_last     320
loop_
    _publ_author_name
    'Schmid, Siegbert'
    'Thompson, John G.'
    'Withers, Ray L.'
    'Ling, Christopher D.'
    'Ishizawa, Nobuo'
    'Kishimoto, Shunji'
_chemical_name_systematic     calcium_zirconium_tantalum_oxide
_chemical_formula_sum     'Ca7 O36 Ta6 Zr7'
_chemical_formula_weight     2580.78
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'F d d d'
_symmetry_space_group_name_Hall     '-F 2uv 2vw'
loop_
    _symmetry_equiv_pos_as_xyz
    +x,+y,+z
    1/4-x,1/4-y,+z
    +x,1/4-y,1/4-z
    1/4-x,+y,1/4-z
    -x,-y,-z
    3/4+x,3/4+y,-z
    -x,3/4+y,3/4+z
    3/4+x,-y,3/4+z
    +x,1/2+y,1/2+z
    1/2+x,+y,1/2+z
    1/2+x,1/2+y,+z
    1/4-x,3/4-y,1/2+z
    3/4-x,1/4-y,1/2+z
    3/4-x,3/4-y,+z
    +x,3/4-y,3/4-z
    1/2+x,1/4-y,3/4-z
    1/2+x,3/4-y,1/4-z
    1/4-x,1/2+y,3/4-z
    3/4-x,+y,3/4-z
    3/4-x,1/2+y,1/4-z
    -x,1/2-y,1/2-z
    1/2-x,-y,1/2-z
    1/2-x,1/2-y,-z
    3/4+x,1/4+y,1/2-z
    1/4+x,3/4+y,1/2-z
    1/4+x,1/4+y,-z
    -x,1/4+y,1/4+z
    1/2-x,3/4+y,1/4+z
    1/2-x,1/4+y,3/4+z
    3/4+x,1/2-y,1/4+z
    1/4+x,-y,1/4+z
    1/4+x,1/2-y,3/4+z
_cell_length_a     36.3940(10)
_cell_length_b     7.3674(5)
_cell_length_c     31.006(2)
_cell_angle_alpha     90.00000
_cell_angle_beta     90.00000
_cell_angle_gamma     90.00000
_cell_volume     8313.2(12)
_cell_formula_units_Z     12
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     16.5
_cell_measurement_theta_max     24
_cell_measurement_temperature     293
_exptl_crystal_description     square_prism
_exptl_crystal_colour     white
_exptl_crystal_size_max     0.015
_exptl_crystal_size_mid     0.010
_exptl_crystal_size_min     0.006
_exptl_crystal_density_diffrn     6.186
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     13752
_exptl_absorpt_coefficient_mu     42.71
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     xray
_diffrn_radiation_wavelength     1.2682(4)
_diffrn_radiation_source     synchrotron
_diffrn_radiation_monochromator     Si(111)_double_crystal
_diffrn_measurement_device     Tsukuba_BL14A
_diffrn_measurement_method     \q/2\q
_diffrn_reflns_number
                     12337.000000000
_diffrn_reflns_av_R_equivalents     .039
_diffrn_reflns_av_sigmaI/netI     .053
_diffrn_reflns_theta_min     3.08
_diffrn_reflns_theta_max     50.05
_diffrn_reflns_limit_h_min     -44
_diffrn_reflns_limit_h_max     43
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -34
_diffrn_reflns_limit_l_max     37
_diffrn_reflns_reduction_process     equatorial_monochr_Lp
_diffrn_standards_number     9
_diffrn_standards_interval_count     200/100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_reflns_number_total     1928
_reflns_number_observed     1299
_reflns_observed_criterion     'I>2\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .047
_refine_ls_R_factor_obs     .031
_refine_ls_wR_factor_all     .038
_refine_ls_wR_factor_obs     .034
_refine_ls_goodness_of_fit_all     1.379
_refine_ls_goodness_of_fit_obs     1.508
_refine_ls_number_reflns     1299
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_shift/esd_max     .021
_refine_ls_shift/esd_mean     .004
_refine_diff_density_max     1.405
_refine_diff_density_min     -2.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .00000
_refine_ls_abs_structure_details     none
_refine_ls_abs_structure_Flack     0
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ca ? .380982 .90802 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    Zr ? -.458984 1.595 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    Ta ? -11.686 3.85 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    O ? .031982 .020996 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
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
    Ta1 .01975(2) .37500 .87500 .0045(4) Uani 0.62
    Zr1 .01975(2) .37500 .87500 .0045(4) Uani 0.38
    Ta2 .02395(2) .37500 .37500 .0039(4) Uani 0.85
    Zr2 .02395(2) .37500 .37500 .0039(4) Uani 0.15
    Ta3 .074378(18) .12299(8) .458627(14) .0039(3) Uani 0.80
    Zr3 .074378(18) .12299(8) .458627(14) .0039(3) Uani 0.20
    Ta4 .12253(2) .36635(8) .202284(18) .0065(3) Uani 0.45
    Zr4 .12253(2) .36635(8) .202284(18) .0065(3) Uani 0.55
    Ta5 .06757(3) .12500 .12500 .0113(5) Uani 0.23
    Zr5 .06757(3) .12500 .12500 .0113(5) Uani 0.77
    Ta6 .03224(2) .37420(16) .03484(2) .0069(4) Uani 0.13
    Zr6 .03224(2) .37420(16) .03484(2) .0069(4) Uani 0.87
    Ca7 .07788(5) .1453(3) .29208(6) .0228(10) Uani 0.81
    Zr7 .07788(5) .1453(3) .29208(6) .0228(10) Uani 0.19
    Ca8 .02322(5) .8705(4) .03899(5) .0086(8) Uani 0.92
    Zr8 .02322(5) .8705(4) .03899(5) .0086(8) Uani 0.08
    Ca9 .11849(7) .37500 .87500 .0230(12) Uani 0.78
    Zr9 .11849(7) .37500 .87500 .0230(12) Uani 0.22
    Ca10 .07446(7) .62500 .12500 .0047(11) Uani 1.0
    Zr10 .07446(7) .62500 .12500 .0047(11) Uani 0.0
    O1 .12500 .62500 .0725(2) .006(4) Uani ?
    O2 .01909(16) .5821(8) .0803(2) .008(3) Uani ?
    O3 .02361(15) .1223(10) -.1005(2) .013(3) Uani ?
    O4 .03071(17) .1449(11) -.0002(2) .011(3) Uani ?
    O5 .08503(17) .4303(8) .0020(2) .009(3) Uani ?
    O6 .0761(2) .9129(9) .0834(2) .017(4) Uani ?
    O7 .08621(18) .8215(8) -.0001(2) .011(3) Uani ?
    O8 .02478(14) .6069(11) -.0139(2) .009(3) Uani ?
    O9 .06362(18) .4293(8) -.0840(2) .012(3) Uani ?
    O10 .12500 .12500 .0155(3) .018(5) Uani ?
    O11 .01802(18) .1812(9) .0855(2) .014(4) Uani ?
    O12 .12500 .62500 -.0665(3) .016(4) Uani ?
    O13 .0794(2) .3315(9) .0800(2) .019(4) Uani ?
    O14 .0627(2) .8242(9) -.0820(2) .018(4) Uani ?
    O15 .12500 .12500 -.0847(3) .030(6) Uani ?
    O16 .12500 .12500 .0989(5) .070(10) Uani ?
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 .0042(4) .0057(4) .0037(4) .00000 .00000 .0001(5)
    Zr1 .0042(4) .0057(4) .0037(4) .00000 .00000 .0001(5)
    Ta2 .0042(4) .0039(4) .0038(3) .00000 .00000 .0004(5)
    Zr2 .0042(4) .0039(4) .0038(3) .00000 .00000 .0004(5)
    Ta3 .0038(3) .0049(3) .0030(3) -.0009(3) .00001(17) .0003(4)
    Zr3 .0038(3) .0049(3) .0030(3) -.0009(3) .00001(17) .0003(4)
    Ta4 .0031(3) .0084(3) .0082(3) -.0004(4) -.0005(2) .0044(2)
    Zr4 .0031(3) .0084(3) .0082(3) -.0004(4) -.0005(2) .0044(2)
    Ta5 .0069(5) .0031(5) .0237(5) .00000 .00000 -.0005(6)
    Zr5 .0069(5) .0031(5) .0237(5) .00000 .00000 -.0005(6)
    Ta6 .0074(4) .0062(4) .0072(3) -.0013(4) .0013(3) -.0017(4)
    Zr6 .0074(4) .0062(4) .0072(3) -.0013(4) .0013(3) -.0017(4)
    Ca7 .0136(10) .0324(11) .0222(9) .0024(9) -.0145(6) -.0103(11)
    Zr7 .0136(10) .0324(11) .0222(9) .0024(9) -.0145(6) -.0103(11)
    Ca8 .0080(9) .0084(8) .0094(8) .0002(7) -.0022(6) .0031(10)
    Zr8 .0080(9) .0084(8) .0094(8) .0002(7) -.0022(6) .0031(10)
    Ca9 .0388(16) .0103(10) .0200(12) .00000 .00000 .0099(9)
    Zr9 .0388(16) .0103(10) .0200(12) .00000 .00000 .0099(9)
    Ca10 .0031(10) .0079(12) .0031(10) .00000 .00000 .0011(14)
    Zr10 .0031(10) .0079(12) .0031(10) .00000 .00000 .0011(14)
    O1 .006(4) .003(4) .011(4) .004(4) .00000 .00000
    O2 .009(3) .005(4) .009(3) .001(2) .001(2) -.003(2)
    O3 .016(3) .009(3) .014(3) .003(3) .001(2) -.007(3)
    O4 .014(3) .008(3) .012(3) -.002(3) -.005(3) .001(3)
    O5 .008(3) .012(4) .008(3)  .000(2) .000(3) .007(2)
    O6 .039(4) .009(4) .004(3) .011(3) .004(3) .002(3)
    O7 .017(3) .009(4) .006(3) -.004(3) -.002(3) -.004(2)
    O8 .003(3) .013(4) .010(3) -.001(3) .001(2) -.004(3)
    O9 .010(3) .013(4) .011(3) -.006(3) -.001(3) -.002(3)
    O10 .017(5) .010(4) .028(5) -.010(5) .00000 .00000
    O11 .012(3) .019(4) .011(3) -.004(3) .005(3) .002(3)
    O12 .009(4) .029(5) .011(4) .000(5) .00000 .00000
    O13 .031(4) .019(4) .007(3) -.016(3) .009(3) -.006(3)
    O14 .023(4) .019(4) .012(3) .006(3) -.009(3) .001(3)
    O15 .033(6) .034(6) .023(5) .009(6) .00000 .00000
    O16 .073(10) .062(10) .074(10) -.002(10) .00000 .00000