#------------------------------------------------------------------------------
#$Date: 2019-10-05 18:23:51 +0300 (Sat, 05 Oct 2019) $
#$Revision: 7217 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/tests/inputs/spacegroup-builder/cif/2300579.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_2300579
loop_
_publ_author_name
'L\'opez, Carlos A.'
'Pedregosa, Jos\'e C.'
'Fern\'andez-D\'iaz, Mar\'ia T.'
'Alonso, Jos\'e A.'
_publ_section_title
;
 High-temperature dynamic octahedral tilting in the ionic conductor
 Sr~11~Mo~4~O~23~
;
_journal_coeditor_code           KS5496SUP1
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              78
_journal_page_last               84
_journal_paper_doi               10.1107/S160057671502261X
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'Mo4 O21.92 Sr11'
_chemical_formula_weight         1698.29
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.7466(3)
_cell_length_b                   11.7466(3)
_cell_length_c                   16.6088(8)
_cell_measurement_temperature    1073
_cell_volume                     2291.73(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1073
_diffrn_measurement_device_type  'D2B Institut Laue Langevin'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.05000
_pd_meas_number_of_points        3199
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.8289
_pd_proc_2theta_range_min        -0.0711
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6020
_pd_proc_ls_prof_wR_expected     1.3815
_pd_proc_ls_prof_wR_factor       3.6625
_pd_proc_wavelength              1.594000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.6510
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     24
_refine_ls_R_I_factor            10.7211
_cod_data_source_file            ks5496sup1.cif
_cod_data_source_block           Sr11Mo4O23-1073K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2300576--2300579.cif.

 Adding full bibliography for 2300576--2300579.cif.
;
_cod_original_cell_volume        2291.72(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        Mo4O21.92Sr11
_cod_database_code               2300579
_cod_database_fobs_code          2300579
_pd_proc_ls_prof_cr_factor       17.7082
_pd_proc_ls_prof_cwr_factor      14.2522
_pd_proc_ls_prof_cwr_expected    5.3761
_pd_proc_ls_prof_chi2            7.0280
_pd_proc_ls_prof_echi2           7.0406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+1/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+3/4
-x,-y,-z
y+1/4,-x+3/4,-z+3/4
x+1/2,y,-z+1/2
-y+1/4,x+1/4,-z+1/4
x+1/2,y+1/2,z+1/2
-y+1/4,x+3/4,z+3/4
-x,-y+1/2,z
y+1/4,-x+1/4,z+1/4
-x+1/2,-y+1/2,-z+1/2
y+3/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y+3/4,x+3/4,-z+3/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Sr1 0.00000 0.25000 0.12500 0.081(7) 1.00000 Uiso Sr
Sr2 0.50000 0.25000 0.6004(17) 0.057(6) 1.00000 Uiso Sr
Sr3 0.2274(19) 0.976(2) 0.8743(13) 0.062(4) 1.00000 Uiso Sr
Sr4 0.2069(18) 0.246(3) 0.5281(16) 0.084(3) 1.00000 Uiso Sr
Mo1 0.00000 0.00000 0.00000 0.0313(17) 1.00000 Uiso Mo
Mo2 0.00000 0.00000 0.50000 0.0363(18) 1.00000 Uiso Mo
O1 0.875(2) 0.1450(15) 0.2515(16) 0.056(5) 1.00000 Uiso O
O2 0.6416(12) 0.1271(16) 0.2468(12) 0.042(3) 1.00000 Uiso O
O3 0.259(2) 0.2418(19) 0.3656(14) 0.059(4) 1.00000 Uiso O
O4a -0.0837(13) -0.047(2) 0.4109(15) 0.03800 0.30(2) Uiso O
O4b -0.0847(18) 0.101(2) 0.429(3) 0.03800 0.14(2) Uiso O
O4c 0.0000(18) 0.0759(18) 0.4030(15) 0.03800 0.30(2) Uiso O
O5a 0.131(3) -0.093(3) 0.488(3) 0.03800 0.30(2) Uiso O
O5b -0.142(2) -0.080(3) 0.490(3) 0.03800 0.30(2) Uiso O
O5c -0.162(2) 0.000(5) 0.477(3) 0.03800 0.30(2) Uiso O
O5d 0.000(2) -0.170(2) 0.500(2) 0.03800 0.15(1) Uiso O
O6a 0.0847(18) 0.060(2) 0.4125(19) 0.03800 0.30(1) Uiso O
O6b 0.0837(13) -0.081(2) 0.407(2) 0.03800 0.24(2) Uiso O
O6c 0.0000(20) -0.1422(20) 0.4280(15) 0.03800 0.15(1) Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992)
Mo 0.67150 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
