#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002908.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_2002908
_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(0.31)Rb(0.69)TiOAsO4
;
_chemical_formula_moiety     'Rb1.38 Cs0.62 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs0.62 O10 Rb1.38 Ti2'
_[local]_cod_chemical_formula_sum_orig 'As2 Cs0.62 O10 Rb1.38 Ti2 '
_chemical_formula_weight     606.02
_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     13.330(2)
_cell_length_b     6.7181(9)
_cell_length_c     10.7620(10)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     963.8(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     105
_cell_measurement_theta_min     35
_cell_measurement_theta_max     40
_cell_measurement_temperature     293
_exptl_crystal_description     'sphere '
_exptl_crystal_colour     'Colourless '
_exptl_crystal_size_rad     0.125(2)
_exptl_crystal_density_diffrn     4.18
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     1095.67
_exptl_absorpt_coefficient_mu     17.52
_exptl_absorpt_correction_type     'spherical'
_exptl_absorpt_correction_T_min     0.0459
_exptl_absorpt_correction_T_max     0.0840
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     ' Stoe Stadi-4 '
_diffrn_reflns_number     9737
_diffrn_reflns_av_R_equivalents     0.047
_diffrn_reflns_theta_min     1.50
_diffrn_reflns_theta_max     35.00
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     3
_diffrn_standards_interval_count     80
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     0
_reflns_number_total     4252
_reflns_number_observed     2353
_reflns_observed_criterion     I>3.00\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_obs     0.0375
_refine_ls_wR_factor_obs     0.0425
_refine_ls_goodness_of_fit_obs     1.0882
_refine_ls_number_reflns     2353
_refine_ls_number_parameters     155
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
;'Robust resistant' with four terms
;
_refine_ls_shift/esd_max     0.035656
_refine_diff_density_max     2.52
_refine_diff_density_min     -1.77
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_extinction_coef     35.1(2)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     0.00(2)
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 0.38260(8) 0.78070(10)
                             0.32770(10)
                                       0.0254 Uani 0.850(10)
    Rb2 0.10799(5) 0.68810(10)
                             0.07829(9) 0.0189 Uani 0.530(10)
    Cs1 0.38260(8) 0.78070(10)
                             0.32770(10)
                                       0.0254 Uani 0.150(10)
    Cs2 0.10799(5) 0.68810(10)
                             0.07829(9) 0.0189 Uani 0.470(10)
    Ti1 0.37325(9) 0.4994(3) 0.9956(2) 0.0062 Uani 1.0000
    Ti2 0.25110(10)
                  0.2649(2) 0.2484(2) 0.0072 Uani 1.0000
    As1 0.50126(8) 0.32800(10)
                             0.25400(10)
                                       0.0063 Uani 1.0000
    As2 0.18000(5) 0.5001(2) 0.50810(10)
                                       0.0066 Uani 1.0000
    O1 0.4887(6) 0.4800(10)
                          0.1335(6) 0.0132 Uani 1.0000
    O2 0.9863(6) 0.9670(10)
                          0.8842(6) 0.0129 Uani 1.0000
    O3 0.3987(5) 0.1870(10)
                          0.2795(7) 0.0122 Uani 1.0000
    O4 0.8977(5) 0.6812(9) 0.7370(6) 0.0072 Uani 1.0000
    O5 0.7159(6) 0.5550(10)
                          0.6380(6) 0.0101 Uani 1.0000
    O6 0.2195(5) 0.0510(10)
                          0.3872(6) 0.0096 Uani 1.0000
    O7 0.1113(5) 0.2956(9) 0.5435(6) 0.0100 Uani 1.0000
    O8 0.6072(6) 0.8020(10)
                          0.4737(8) 0.0168 Uani 1.0000
    O9 0.2553(6) 0.5400(10)
                          0.6320(6) 0.0108 Uani 1.0000
    O10 0.7595(6) 0.0480(10)
                           0.3908(6) 0.0124 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 0.0227(5) 0.0104(4) 0.0431(7) 0.0039(3) 0.0110(4) 0.0059(4)
    Rb2 0.0119(3) 0.0163(3) 0.0285(4) 0.0037(3) 0.0014(3) 0.0036(3)
    Cs1 0.0227(5) 0.0104(4) 0.0431(7) 0.0039(3) 0.0110(4) 0.0059(4)
    Cs2 0.0119(3) 0.0163(3) 0.0285(4) 0.0037(3) 0.0014(3) 0.0036(3)
    Ti1 0.0063(4) 0.0073(5) 0.0050(5) -0.0001(6) -0.0003(4) 0.0011(5)
    Ti2 0.0068(4) 0.0081(5) 0.0068(5) 0.0002(4) 0.0004(5) -0.0004(5)
    As1 0.0050(3) 0.0067(3) 0.0072(3) -0.0002(4) -0.0007(2) 0.0001(4)
    As2 0.0073(3) 0.0055(3) 0.0070(3) -0.0003(4) 0.0000(4) -0.0005(3)
    O1 0.010(3) 0.020(4) 0.009(3) -0.008(3) -0.006(2) 0.011(3)
    O2 0.015(3) 0.011(3) 0.013(3) 0.001(3) -0.001(2) -0.001(2)
    O3 0.008(3) 0.010(3) 0.018(3)  0.000(2) 0.002(2) 0.003(3)
    O4 0.004(2) 0.007(2) 0.011(3)  0.000(2) -0.004(2) 0.003(2)
    O5 0.014(3) 0.011(3) 0.006(3) 0.001(2) -0.001(2) -0.003(2)
    O6 0.009(3) 0.009(3) 0.011(3) 0.001(2) 0.002(2) 0.002(2)
    O7 0.015(3) 0.004(2) 0.011(3) 0.003(3) 0.001(2) 0.003(2)
    O8 0.015(3) 0.011(3) 0.025(4) -0.005(3) -0.011(3)  0.000(3)
    O9 0.012(3) 0.012(3) 0.008(3) 0.004(3) -0.002(2) -0.002(2)
    O10 0.014(3) 0.015(3) 0.008(3) 0.003(3) 0.006(2) 0.006(2)