
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2000 Version : 20/09/2007'

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'La18 O57 W10'
_chemical_formula_weight                 5250.75
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?              

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P -6 2 c'
_symmetry_space_group_name_Hall          'P -6c;-2c'
loop_
 _symmetry_equiv_pos_site_id                                 
 _symmetry_equiv_pos_as_xyz                                  
 1   x,y,z
 2   -x+y,-x,1/2-z
 3   y,x,1/2+z
 4   -y,x-y,z
 5   x-y,-y,-z
 6   x,y,1/2-z
 7   -x,-x+y,1/2+z
 8   -x+y,-x,z
 9   y,x,-z
 10  -y,x-y,1/2-z
 11  x-y,-y,1/2+z
 12  -x,-x+y,-z
_cell_length_a                           9.044          
_cell_length_b                           9.044          
_cell_length_c                           32.682         
_cell_angle_alpha                        90             
_cell_angle_beta                         90             
_cell_angle_gamma                        120            
_cell_volume                             2315.03        
_cell_formula_units_Z                    3
_cell_measurement_temperature            ?
_pd_calibration_special_details         
; ?
;
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            5.2972         
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     4444           

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        ?
_pd_spec_mount_mode                      ?
_pd_spec_shape                           ?
_pd_char_particle_morphology             ?
_pd_char_colour                          ?
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     ?

_exptl_absorpt_coefficient_mu            19.132         
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details          
 '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min          ?              
_exptl_absorpt_correction_T_max          ?              

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location                      
; ?
;
_pd_calibration_special_details         
; ?
;

_diffrn_ambient_temperature              293            
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   'X-ray'
_diffrn_radiation_wavelength             0.60044
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_type                    ?

_pd_meas_scan_method                     ?
_pd_meas_special_details                
; ?
;
_pd_meas_number_of_points                14820
_pd_meas_2theta_range_min                1.020
_pd_meas_2theta_range_max                45.477
_pd_meas_2theta_range_inc                0.003

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details             
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0587         
_pd_proc_ls_prof_wR_factor               0.0802         
_pd_proc_ls_prof_wR_expected             0.0852         

_refine_special_details                 
; ?
;

_refine_ls_R_factor_gt                   0.0319         
_refine_ls_wR_factor_gt                  0.0297         
_refine_ls_R_factor_all                  0.0370         
_refine_ls_wR_factor_ref                 0.0310         
_refine_ls_number_parameters             111            
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.1348         
_refine_ls_shift/su_mean                 0.0026         
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                1.02
_pd_proc_2theta_range_max                45.477
_pd_proc_2theta_range_inc                0.003
_pd_proc_wavelength                      ?

_pd_block_diffractogram_id               ?

_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 La  -0.480   1.848
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 W   -0.398   5.269
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 O    0.007   0.004
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_structure_solution            ?
_computing_structure_refinement         
 'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics            ?
_computing_publication_material         
 'Jana2000 (Petricek, Dusek & Palatinus, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  W1 W 0.666667 0.333333 -0.00321(6) Uani 0.0115(7) 4 1 d . . .
  W2 W 0 0 0.08469(9) Uani 0.0117(7) 4 1 d . . .
  W3 W 0 0 0.25 Uani 0.0108(11) 2 1 d . . .
  W4 W 0.333333 0.666667 0.16670(7) Uani 0.0107(5) 4 1 d . . .
  W5 W 0.666667 0.333333 0.13643(10) Uani 0.0349(9) 4 1 d . . .
  La1 La 0.7589(2) 0.0371(2) 0.16803(9) Uani 0.0119(8) 12 1 d . . .
  La2 La 0.0400(3) 0.4250(3) 0.08369(9) Uani 0.0197(11) 12 1 d . . .
  La3 La 0.7436(4) 0 0 Uani 0.0151(12) 6 1 d . . .
  La4 La 0.0593(4) 0.4285(5) 0.25 Uani 0.0147(15) 6 1 d . . .
  W6 W 0.666667 0.333333 0.21998(12) Uani 0.0129(12) 4 0.5 d . . .
  O1 O 0.028(2) 0.174(2) 0.1202(6) Uiso -0.015(4) 12 1 d . . .
  O2 O 0.317(3) 0.497(3) 0.2070(7) Uiso 0.008(6) 12 1 d . . .
  O3 O 0.017(3) 0.170(3) 0.2127(6) Uiso -0.002(5) 12 1 d . . .
  O4 O 0.477(3) 0.288(3) -0.0442(7) Uiso 0.021(7) 12 1 d . . .
  O5 O 0.181(3) 0.685(3) 0.1317(6) Uiso 0.007(5) 12 1 d . . .
  O6 O -0.152(3) -0.190(3) 0.0453(8) Uiso 0.017(6) 12 1 d . . .
  O7 O 0.709(3) 0.181(3) 0.1079(6) Uiso 0.008(5) 12 1 d . . .
  O8 O 0.523(2) 0.161(3) 0.1764(7) Uiso 0.020(6) 12 1 d . . .
  O9 O 0.595(3) 0.458(3) 0.0280(7) Uiso 0.028(7) 12 1 d . . .
  O10 O 0.823(3) 0.534(3) 0.2571(11) Uiso -0.012(7) 12 0.5 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _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                                       
 W1 W 0.0095(7) 0.0095(7) 0.0156(14) 0.0048(4) 0 0
 W2 W 0.0092(7) 0.0092(7) 0.0168(14) 0.0046(3) 0 0
 W3 W 0.0125(12) 0.0125(12) 0.007(2) 0.0062(6) 0 0
 W4 W 0.0107(6) 0.0107(6) 0.0105(11) 0.0054(3) 0 0
 W5 W 0.0092(8) 0.0092(8) 0.086(2) 0.0046(4) 0 0
 La1 La 0.0099(10) 0.0124(9) 0.0147(12) 0.0066(8) -0.0010(10) 0.0012(10)
 La2 La 0.0273(14) 0.0118(13) 0.0219(13) 0.0113(11) -0.0060(12) -0.0007(11)
 La3 La 0.0143(13) 0.0194(18) 0.0134(19) 0.0097(9) 0.0024(6) 0.0048(11)
 La4 La 0.0125(17) 0.0126(18) 0.019(2) 0.0063(15) 0 0
 W6 W 0.0098(14) 0.0098(14) 0.019(2) 0.0049(7) 0 0
