#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501292.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_4501292
loop_
_publ_author_name
'Allix, Mathieu'
'Chambrier, Marie-Hélène'
'Véron, Emmanuel'
'Porcher, Florence'
'Suchomel, Matthew'
'Goutenoire, François'
_publ_section_title
;
 Synthesis and Structure Determination of the High Temperature Form of
 La2WO6
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5105
_journal_paper_doi               10.1021/cg201010y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         La6O18W3
_chemical_formula_sum            'La6 O18 W3'
_chemical_formula_weight         1672.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ab -2'
_symmetry_space_group_name_H-M   'P m 21 n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   16.55518(20)
_cell_length_b                   5.52088(7)
_cell_length_c                   8.88587(8)
_cell_measurement_temperature    298
_cell_volume                     812.161(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22540
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050024
_pd_meas_2theta_range_max        121.09000
_pd_meas_2theta_range_min        4.59000
_pd_meas_number_of_points        2331
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        121.0805
_pd_proc_2theta_range_min        4.5805
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.4582
_pd_proc_ls_prof_wR_expected     1.5032
_pd_proc_ls_prof_wR_factor       3.1182
_pd_proc_wavelength              1.225400
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.7302
_cod_data_source_file            cg201010y_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        La6O18W3
_cod_database_code               4501292
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       5.6424
_pd_proc_ls_prof_cwr_factor      6.3644
_pd_proc_ls_prof_cwr_expected    3.0680
_pd_proc_ls_prof_chi2            4.3033
_pd_proc_ls_prof_echi2           4.3033
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,-z
-x,y,z
-x+1/2,y+1/2,-z
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
W1 0.00000 0.42000 0.2487(7) 0.0055(11) 1.00000 Uiso W
La1 0.00000 0.3189(19) 0.7885(5) 0.0077(9) 1.00000 Uiso La
W2 0.3321(3) 0.3896(17) 0.2309(4) 0.0022(9) 1.00000 Uiso W
La3 0.16045(17) 0.4151(18) 0.4946(4) 0.0025(5) 1.00000 Uiso La
La4 0.18078(19) 0.9435(19) 0.1590(3) 0.0035(5) 1.00000 Uiso La
La2 0.00000 0.9112(19) 0.4598(4) 0.0074(8) 1.00000 Uiso La
O1 0.0795(3) 0.180(2) 0.2870(5) 0.0049(8) 1.00000 Uiso O
O2 0.0825(3) 0.663(2) 0.2853(5) 0.0069(9) 1.00000 Uiso O
O3 0.2598(3) 0.6422(20) 0.3003(4) 0.0058(9) 1.00000 Uiso O
O4 0.0994(3) 0.6340(18) 0.7331(5) 0.0119(10) 1.00000 Uiso O
O5 0.2539(3) 0.1782(19) 0.3596(4) 0.0035(7) 1.00000 Uiso O
O6 0.3892(3) 0.5513(19) 0.0842(5) 0.0104(8) 1.00000 Uiso O
O7 0.00000 0.451(2) 0.0519(6) 0.0101(12) 1.00000 Uiso O
O8 0.00000 0.438(2) 0.4952(6) 0.0104(11) 1.00000 Uiso O
O9 0.2705(3) 0.2661(19) 0.0709(5) 0.0083(8) 1.00000 Uiso O
O10 0.4041(3) 0.5767(19) 0.3754(5) 0.0142(10) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
W 0.48600 V.F._Sears_Neutron_News_3_26_(1992)
La 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
