#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002913.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_2002913
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     635
_journal_page_last     644
_publ_section_title
;
An Investigation of the Cs(x)Rb(1-x)TiOAsO4 Series, Part I: Crystal
Structural Analysis
and Pseudo-symmetry
;
loop_
    _publ_author_name
    'Womersley, M N, Thomas, P A'
    'Corker, D L'
_chemical_name_systematic
;
Cs(0.86)Rb(0.14)TiOAsO4
;
_chemical_formula_moiety     'Rb0.28 Cs1.72 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs1.72 O10 Rb0.28 Ti2'
_[local]_cod_chemical_formula_sum_orig 'As2 Cs1.72 O10 Rb0.28 Ti2 '
_chemical_formula_weight     658.76
_chemical_melting_point     ?
_symmetry_cell_setting     ' Orthorhombic'
_symmetry_space_group_name_H-M     'P n a 21 '
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x+1/2,y+1/2,z+1/2'
    'x+1/2,-y+1/2,z'
    '-x,-y,z+1/2'
_cell_length_a     13.442(5)
_cell_length_b     6.816(2)
_cell_length_c     10.735(2)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     983.6(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     78
_cell_measurement_theta_min     0
_cell_measurement_theta_max     28
_cell_measurement_temperature     120
_exptl_crystal_description     'Sphere '
_exptl_crystal_colour     'Colourless '
_exptl_crystal_size_rad     0.087(5)
_exptl_crystal_density_diffrn     4.44
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     1177.58
_exptl_absorpt_coefficient_mu     15.84
_exptl_absorpt_correction_type     'spherical'
_exptl_absorpt_correction_T_min     0.1388
_exptl_absorpt_correction_T_max     0.1733
_diffrn_ambient_temperature     120
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     ' Siemens SMART CCD '
_diffrn_detector_area_resol_mean     512
_diffrn_reflns_number     24085
_diffrn_reflns_av_R_equivalents     0.037
_diffrn_reflns_theta_min     1.50
_diffrn_reflns_theta_max     41.00
_diffrn_reflns_limit_h_min     -24
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     100
_diffrn_standards_interval_count     24085
_diffrn_standards_interval_time     3600
_diffrn_standards_decay_%     0
_reflns_number_total     6445
_reflns_number_observed     6313
_reflns_observed_criterion     I>3.00\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_obs     0.0197
_refine_ls_wR_factor_obs     0.0303
_refine_ls_goodness_of_fit_obs     1.7631
_refine_ls_number_reflns     6313
_refine_ls_number_parameters     149
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
;w = 1/\s^2^(F~o~)
;
_refine_ls_shift/esd_max     0.025943
_refine_diff_density_max     4.21
_refine_diff_density_min     -2.73
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_extinction_coef     64.1(16)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     0.083(7)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Rb  ' -0.9393 2.9676 'International_Tables_Vol_IV_Table_2.2B'
    'Cs  ' -0.3680 2.1192 'International_Tables_Vol_IV_Table_2.2B'
    'Ti  ' 0.2776 0.4457 'International_Tables_Vol_IV_Table_2.2B'
    'As  ' 0.0499 2.0058 'International_Tables_Vol_IV_Table_2.2B'
    'O   ' 0.0106 0.0060 'International_Tables_Vol_IV_Table_2.2B'
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
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
    Rb1 0.385970(10)
                   0.78411(2) 0.34697(2) 0.0093 Uani 0.225(5)
    Rb2 0.109600(10)
                   0.69304(2) 0.09023(2) 0.0075 Uani 0.056(5)
    Cs1 0.385970(10)
                   0.78411(2) 0.34697(2) 0.0093 Uani 0.775(5)
    Cs2 0.109600(10)
                   0.69304(2) 0.09023(2) 0.0075 Uani 0.944(5)
    Ti1 0.37280(3) 0.50234(6) 0.00348(4) 0.0038 Uani 1.0000
    Ti2 0.25062(3) 0.26677(6) 0.25458(4) 0.0035 Uani 1.0000
    As1 0.50078(2) 0.32714(3) 0.26050(3) 0.0033 Uani 1.0000
    As2 0.17857(2) 0.50204(4) 0.51499(3) 0.0034 Uani 1.0000
    O1 0.4859(2) 0.4803(3) 0.1411(2) 0.0067 Uani 1.0000
    O2 0.5138(2) 0.4604(3) 0.3922(2) 0.0067 Uani 1.0000
    O3 0.39720(10)
                 0.1930(3) 0.2848(2) 0.0060 Uani 1.0000
    O4 0.60210(10)
                 0.1828(3) 0.2402(2) 0.0066 Uani 1.0000
    O5 0.21610(10)
                 -0.0558(3) 0.6446(2) 0.0060 Uani 1.0000
    O6 0.21750(10)
                 0.0561(3) 0.3949(2) 0.0056 Uani 1.0000
    O7 0.11290(10)
                 0.3008(3) 0.5523(2) 0.0070 Uani 1.0000
    O8 0.10970(10)
                 0.7011(3) 0.4799(2) 0.0067 Uani 1.0000
    O9 0.2547(2) 0.5465(3) 0.6379(2) 0.0061 Uani 1.0000
    O10 0.25640(10)
                  0.4521(3) 0.3956(2) 0.0064 Uani 1.0000
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
    Rb1 0.00779(7) 0.00399(6) 0.01623(9) 0.00144(4) 0.00345(6) 0.00178(5)
    Rb2 0.00518(6) 0.00656(6) 0.01082(7) 0.00140(4) 0.00077(5) 0.00152(5)
    Cs1 0.00779(7) 0.00399(6) 0.01623(9) 0.00144(4) 0.00345(6) 0.00178(5)
    Cs2 0.00518(6) 0.00656(6) 0.01082(7) 0.00140(4) 0.00077(5) 0.00152(5)
    Ti1 0.00350(10)
                  0.00440(10)
                            0.00340(10)
                                      -0.00010(10)
                                                 -0.00010(10)
                                                            0.00050(10)
    Ti2 0.00350(10)
                  0.00390(10)
                            0.00300(10)
                                      -0.00010(10)
                                                 0.00030(10)
                                                           -0.00010(10)
    As1 0.00266(8) 0.00388(8) 0.00324(8) 0.00003(7) -0.00024(6) 0.00017(7)
    As2 0.00383(8) 0.00328(8) 0.00317(8) -0.00017(7) -0.00003(7) -0.00019(6)
    O1 0.0074(7) 0.0078(7) 0.0050(6) -0.0010(6) -0.0014(5) 0.0034(5)
    O2 0.0062(7) 0.0084(7) 0.0054(6) 0.0012(6) -0.0010(5) -0.0026(5)
    O3 0.0033(6) 0.0062(7) 0.0083(7) -0.0006(5) 0.0008(5) 0.0011(5)
    O4 0.0033(6) 0.0055(7) 0.0111(7) 0.0019(5) 0.0000(5) -0.0018(5)
    O5 0.0048(6) 0.0078(7) 0.0055(6) 0.0003(5) -0.0006(5) 0.0023(5)
    O6 0.0061(7) 0.0057(7) 0.0049(6) 0.0006(5) 0.0009(5) 0.0009(5)
    O7 0.0073(7) 0.0052(7) 0.0084(7) -0.0009(5) 0.0021(5) -0.0004(5)
    O8 0.0080(7) 0.0045(7) 0.0075(7) 0.0018(5) -0.0017(5) 0.0009(5)
    O9 0.0065(7) 0.0068(7) 0.0050(6) 0.0007(5) -0.0024(5) -0.0020(5)
    O10 0.0057(6) 0.0082(7) 0.0054(6) -0.0016(5) 0.0021(5) -0.0021(5)