#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004917.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004917
loop_
_publ_author_name
'Kumada, N.'
'Kinomura, N.'
'Sleight, A. W.'
_publ_section_title
;
 CsLaNb~2~O~7~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1065
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cs La Nb2 O7'
_chemical_formula_weight         569.62
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9080(10)
_cell_length_b                   3.9080(10)
_cell_length_c                   11.160(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      10.5
_cell_volume                     170.44(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'TEXSAN: PROCESS'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2934
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        1.60
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.57
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   'analytical based on  six crystal faces'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.55
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         '3.30 (at O3)'
_refine_diff_density_min         '-3.34 (at La)'
_refine_ls_extinction_coef       2.23E-6
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_number_parameters     18
_refine_ls_number_reflns         426
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    Unit weights'
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          426
_reflns_number_total             450
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    oh1090.cif
_[local]_cod_data_source_block   oh1090a
_cod_original_cell_volume        170.40(10)
_cod_database_code               2004917
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
-x,-y,-z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La .0 .0 .0
Cs .0 .0 .5
Nb .5 .5 0.20139(5)
O(1) .0 .5 0.1634(6)
O(2) .5 .5 0.3569(6)
O(3) .5 .5 .0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Nb(1) O(1) 11_655 87.42(7) yes
O(1) Nb(1) O(3) . 77.7(2) yes
O(1) Nb(1) O(2) . 102.3(2) yes
O(2) Nb(1) O(3) . 180.0 yes
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
Nb O(1) . 1.9990(10) yes
Nb O(2) . 1.736(7) yes
Nb O(3) . 2.2480(10) yes
O(1) O(1) 11_655 2.7630(10) yes
O(1) O(2) . 2.912(7) yes
O(1) O(3) . 2.672(4) yes
La O(1) . 2.672(4) yes
Cs O(2) . 3.191(4) yes
La O(3) . 2.7630(10) yes