#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003642.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_2003642
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1243
_journal_page_last    	1246
_publ_section_title
;
A Novel Semiconducting Perovskite-Related Phase: Sr~5~Nb~5~O~17~
;
_chemical_formula_moiety    	'Sr5 Nb5 O17'
_chemical_formula_sum    	'Sr5 Nb5 O17'
_chemical_formula_weight    	1174.62
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2+y,1/2+z'
_symmetry_space_group_name_H-M    	'P n n 2'
_cell_length_a    	32.456(5)
_cell_length_b    	5.674(2)
_cell_length_c    	3.995(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	735.7(6)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	5.302
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	5.6
_cell_measurement_theta_max    	12.0
_exptl_absorpt_coefficient_mu    	21.11
_cell_measurement_temperature    	296
_exptl_crystal_description    	'ledge-shaped'
_exptl_crystal_size_max    	0.387
_exptl_crystal_size_mid    	0.135
_exptl_crystal_size_min    	0.035
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'black'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type
;analytical (based on six crystal faces)
;
_exptl_absorpt_correction_T_min    	0.0717
_exptl_absorpt_correction_T_max    	0.4744
_diffrn_reflns_number    	2674
_reflns_number_total    	2118
_reflns_number_observed    	1796
_reflns_observed_criterion    	>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0581
_diffrn_reflns_theta_max    	30.0
_diffrn_reflns_limit_h_min    	-45
_diffrn_reflns_limit_h_max    	45
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-5
_diffrn_reflns_limit_l_max    	0
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	180
_diffrn_standards_decay_%    	<1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0387
_refine_ls_wR_factor_obs    	0.0449
_refine_ls_goodness_of_fit_obs    	3.396
_refine_ls_number_reflns    	1785
_refine_ls_number_parameters    	80
_refine_ls_hydrogen_treatment    	'no H-atoms'
_refine_ls_weighting_scheme    	'8.826/[\s^2^(Fo)+0.000010Fo^2^]'
_refine_ls_shift/esd_max    	0.116
_refine_diff_density_max    	2.19
_refine_diff_density_min    	-3.09
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    Nb1 .5000 .5000 .5000 .0035(2)
    Nb2 .32270(2) .5339(1) .5051(12) .0044(1)
    Nb3 .40928(2) .0053(1) .5120(12) .0031(1)
    Sr1 .21443(2) .5628(1) .5130(12) .0136(2)
    Sr2 .5000 .0000 -.0010(14) .0068(2)
    Sr3 .41131(3) .4996(1) .0027(11) .0072(2)
    O1 .5376(2) .2258(8) .4890(37) .009(1)
    O2 .4518(2) .2693(8) .5267(33) .006(1)
    O3 .5000 .5000 .0264(41) .015(2)
    O4 .2089(2) .2966(9) .0153(39) .009(1)
    O5 .1207(2) .2070(8) .0171(37) .006(1)
    O6 .1328(2) .7236(9) -.0300(28) .010(1)
    O7 .2794(2) .3177(9) .5073(40) .007(1)
    O8 .3311(2) .5054(10) .0196(38) .017(2)
    O9 .4169(2) -.0108(10) .0138(38) .015(1)