data_ZR005_W_ANISO_publ

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name        
E.R.Losilla # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
'Universidad de Malaga, Departamento de Quimica Inorganica'
_publ_contact_author_email       r_losilla@uma.es
_publ_contact_author_phone       +34952134234
_publ_contact_author_fax         ?
loop_
_publ_author_name
_publ_author_address
'Porras-Vazquez, J.M.'
;Universidad de Malaga, Departamento de Quimica Inorganica
;
'dos Santos-Gomez, L'
;Universidad de Malaga, Departamento de Quimica Inorganica
;
'Marrero-Lopez, D'
;Universidad de Malaga, Departamento de Fisica Aplicada
;
'Slater, P.R.'
;University of Birmingham, School of Chemistry
;
'Maso, N'
;University of Oslo, Department of Chemistry
;
'Magraso, A'
;University of Oslo, Department of Chemistry
;
'Losilla, E.R.'
;Universidad de Malaga, Departamento de Quimica Inorganica
;

_pd_block_id                     
2015-12-15T10:29|ZR005_W_ANISO|J.M.Porras-Vazquez|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2015-12-15T10:29
_audit_author_name               J.M.Porras-Vazquez
_audit_update_record             
; 2015-12-15T10:29  Initial CIF as created by GSAS2CIF
;

_publ_contact_letter             
; ?
;
_publ_requested_coeditor_name    ?
_publ_requested_category         ? # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number  ?

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
; ?
;
_journal_techeditor_code         ?
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_paper_category          ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
; ?
;
_publ_section_title_footnote     
; ?
;
loop_
_publ_author_footnote
; ?
;

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

# 4. TEXT

_publ_section_synopsis           
;  ?
;
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_exptl_prep         
# Details of the preparation of the sample(s)
# should be given here.
; ?
;
_publ_section_exptl_refinement   
; ?
;
_publ_section_references         
; ?
;
_publ_section_figure_captions    
; ?
;
_publ_section_acknowledgements   
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions

data_ZR005_W_ANISO_overall

_refine_ls_shift/su_max                1.35
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           86
_refine_ls_goodness_of_fit_all         2.52
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2015-12-15T10:29|ZR005_W_ANISO_phase1|J.M.Porras-Vazquez||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_ZR005_W_ANISO_phase_1

_pd_block_id
  2015-12-15T10:29|ZR005_W_ANISO_phase1|J.M.Porras-Vazquez||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name
    "from C:/Users/JoseManuel/Dropbox/Malaga_2014_2015_2016/NPD_wolfram"
_cell_length_a                         11.18319(5)
_cell_length_b                         11.18319
_cell_length_c                         11.18319
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1398.611(19)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "F m -3 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x,+y,-z 
       5 -z,+x,+y 
       6 +y,-z,+x 
       7 -z,+x,-y 
       8 -y,-z,+x 
       9 +y,-z,-x 
      10 -x,+y,-z 
      11 -z,-x,+y 
      12 +x,-y,-z 
      13 +y,+x,+z 
      14 +z,+y,+x 
      15 +x,+z,+y 
      16 +y,+x,-z 
      17 -z,+y,+x 
      18 +x,-z,+y 
      19 -z,+y,-x 
      20 -x,-z,+y 
      21 +x,-z,-y 
      22 -y,+x,-z 
      23 -z,-y,+x 
      24 +y,-x,-z 
      -1 -x,-y,-z 
      -2 -z,-x,-y 
      -3 -y,-z,-x 
      -4 -x,-y,+z 
      -5 +z,-x,-y 
      -6 -y,+z,-x 
      -7 +z,-x,+y 
      -8 +y,+z,-x 
      -9 -y,+z,+x 
     -10 +x,-y,+z 
     -11 +z,+x,-y 
     -12 -x,+y,+z 
     -13 -y,-x,-z 
     -14 -z,-y,-x 
     -15 -x,-z,-y 
     -16 -y,-x,+z 
     -17 +z,-y,-x 
     -18 -x,+z,-y 
     -19 +z,-y,+x 
     -20 +x,+z,-y 
     -21 -x,+z,+y 
     -22 +y,-x,+z 
     -23 +z,+y,-x 
     -24 -y,+x,+z 
     101 +x,+y+1/2,+z+1/2 
     102 +z,+x+1/2,+y+1/2 
     103 +y,+z+1/2,+x+1/2 
     104 +x,+y+1/2,-z+1/2 
     105 -z,+x+1/2,+y+1/2 
     106 +y,-z+1/2,+x+1/2 
     107 -z,+x+1/2,-y+1/2 
     108 -y,-z+1/2,+x+1/2 
     109 +y,-z+1/2,-x+1/2 
     110 -x,+y+1/2,-z+1/2 
     111 -z,-x+1/2,+y+1/2 
     112 +x,-y+1/2,-z+1/2 
     113 +y,+x+1/2,+z+1/2 
     114 +z,+y+1/2,+x+1/2 
     115 +x,+z+1/2,+y+1/2 
     116 +y,+x+1/2,-z+1/2 
     117 -z,+y+1/2,+x+1/2 
     118 +x,-z+1/2,+y+1/2 
     119 -z,+y+1/2,-x+1/2 
     120 -x,-z+1/2,+y+1/2 
     121 +x,-z+1/2,-y+1/2 
     122 -y,+x+1/2,-z+1/2 
     123 -z,-y+1/2,+x+1/2 
     124 +y,-x+1/2,-z+1/2 
    -101 -x,-y+1/2,-z+1/2 
    -102 -z,-x+1/2,-y+1/2 
    -103 -y,-z+1/2,-x+1/2 
    -104 -x,-y+1/2,+z+1/2 
    -105 +z,-x+1/2,-y+1/2 
    -106 -y,+z+1/2,-x+1/2 
    -107 +z,-x+1/2,+y+1/2 
    -108 +y,+z+1/2,-x+1/2 
    -109 -y,+z+1/2,+x+1/2 
    -110 +x,-y+1/2,+z+1/2 
    -111 +z,+x+1/2,-y+1/2 
    -112 -x,+y+1/2,+z+1/2 
    -113 -y,-x+1/2,-z+1/2 
    -114 -z,-y+1/2,-x+1/2 
    -115 -x,-z+1/2,-y+1/2 
    -116 -y,-x+1/2,+z+1/2 
    -117 +z,-y+1/2,-x+1/2 
    -118 -x,+z+1/2,-y+1/2 
    -119 +z,-y+1/2,+x+1/2 
    -120 +x,+z+1/2,-y+1/2 
    -121 -x,+z+1/2,+y+1/2 
    -122 +y,-x+1/2,+z+1/2 
    -123 +z,+y+1/2,-x+1/2 
    -124 -y,+x+1/2,+z+1/2 
     201 +x+1/2,+y,+z+1/2 
     202 +z+1/2,+x,+y+1/2 
     203 +y+1/2,+z,+x+1/2 
     204 +x+1/2,+y,-z+1/2 
     205 -z+1/2,+x,+y+1/2 
     206 +y+1/2,-z,+x+1/2 
     207 -z+1/2,+x,-y+1/2 
     208 -y+1/2,-z,+x+1/2 
     209 +y+1/2,-z,-x+1/2 
     210 -x+1/2,+y,-z+1/2 
     211 -z+1/2,-x,+y+1/2 
     212 +x+1/2,-y,-z+1/2 
     213 +y+1/2,+x,+z+1/2 
     214 +z+1/2,+y,+x+1/2 
     215 +x+1/2,+z,+y+1/2 
     216 +y+1/2,+x,-z+1/2 
     217 -z+1/2,+y,+x+1/2 
     218 +x+1/2,-z,+y+1/2 
     219 -z+1/2,+y,-x+1/2 
     220 -x+1/2,-z,+y+1/2 
     221 +x+1/2,-z,-y+1/2 
     222 -y+1/2,+x,-z+1/2 
     223 -z+1/2,-y,+x+1/2 
     224 +y+1/2,-x,-z+1/2 
    -201 -x+1/2,-y,-z+1/2 
    -202 -z+1/2,-x,-y+1/2 
    -203 -y+1/2,-z,-x+1/2 
    -204 -x+1/2,-y,+z+1/2 
    -205 +z+1/2,-x,-y+1/2 
    -206 -y+1/2,+z,-x+1/2 
    -207 +z+1/2,-x,+y+1/2 
    -208 +y+1/2,+z,-x+1/2 
    -209 -y+1/2,+z,+x+1/2 
    -210 +x+1/2,-y,+z+1/2 
    -211 +z+1/2,+x,-y+1/2 
    -212 -x+1/2,+y,+z+1/2 
    -213 -y+1/2,-x,-z+1/2 
    -214 -z+1/2,-y,-x+1/2 
    -215 -x+1/2,-z,-y+1/2 
    -216 -y+1/2,-x,+z+1/2 
    -217 +z+1/2,-y,-x+1/2 
    -218 -x+1/2,+z,-y+1/2 
    -219 +z+1/2,-y,+x+1/2 
    -220 +x+1/2,+z,-y+1/2 
    -221 -x+1/2,+z,+y+1/2 
    -222 +y+1/2,-x,+z+1/2 
    -223 +z+1/2,+y,-x+1/2 
    -224 -y+1/2,+x,+z+1/2 
     301 +x+1/2,+y+1/2,+z 
     302 +z+1/2,+x+1/2,+y 
     303 +y+1/2,+z+1/2,+x 
     304 +x+1/2,+y+1/2,-z 
     305 -z+1/2,+x+1/2,+y 
     306 +y+1/2,-z+1/2,+x 
     307 -z+1/2,+x+1/2,-y 
     308 -y+1/2,-z+1/2,+x 
     309 +y+1/2,-z+1/2,-x 
     310 -x+1/2,+y+1/2,-z 
     311 -z+1/2,-x+1/2,+y 
     312 +x+1/2,-y+1/2,-z 
     313 +y+1/2,+x+1/2,+z 
     314 +z+1/2,+y+1/2,+x 
     315 +x+1/2,+z+1/2,+y 
     316 +y+1/2,+x+1/2,-z 
     317 -z+1/2,+y+1/2,+x 
     318 +x+1/2,-z+1/2,+y 
     319 -z+1/2,+y+1/2,-x 
     320 -x+1/2,-z+1/2,+y 
     321 +x+1/2,-z+1/2,-y 
     322 -y+1/2,+x+1/2,-z 
     323 -z+1/2,-y+1/2,+x 
     324 +y+1/2,-x+1/2,-z 
    -301 -x+1/2,-y+1/2,-z 
    -302 -z+1/2,-x+1/2,-y 
    -303 -y+1/2,-z+1/2,-x 
    -304 -x+1/2,-y+1/2,+z 
    -305 +z+1/2,-x+1/2,-y 
    -306 -y+1/2,+z+1/2,-x 
    -307 +z+1/2,-x+1/2,+y 
    -308 +y+1/2,+z+1/2,-x 
    -309 -y+1/2,+z+1/2,+x 
    -310 +x+1/2,-y+1/2,+z 
    -311 +z+1/2,+x+1/2,-y 
    -312 -x+1/2,+y+1/2,+z 
    -313 -y+1/2,-x+1/2,-z 
    -314 -z+1/2,-y+1/2,-x 
    -315 -x+1/2,-z+1/2,-y 
    -316 -y+1/2,-x+1/2,+z 
    -317 +z+1/2,-y+1/2,-x 
    -318 -x+1/2,+z+1/2,-y 
    -319 +z+1/2,-y+1/2,+x 
    -320 +x+1/2,+z+1/2,-y 
    -321 -x+1/2,+z+1/2,+y 
    -322 +y+1/2,-x+1/2,+z 
    -323 +z+1/2,+y+1/2,-x 
    -324 -y+1/2,+x+1/2,+z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
La
La1     0.5          0.5          0.5          1.0        Uani   0.00796       4
W+
W1      0.0          0.0          0.0          1.0        Uani   0.00278       4
La
La2     0.0          0.2364       0.2364       0.4808     Uani   0.00435      48
W+
W2      0.0          0.2364       0.2364       0.0136(11) Uani   0.00435      48
O-
O1      0.11298      0.11298      0.06587      0.25       Uani   0.02147      96
O-
O2      0.36629      0.36629      0.36629      0.9727(8)  Uani   0.01365      32
Zr
Zr2     0.0          0.2364       0.2364       0.0056(11) Uani   0.00435      48

loop_ _atom_site_aniso_label
      _atom_site_aniso_U_11
      _atom_site_aniso_U_12
      _atom_site_aniso_U_13
      _atom_site_aniso_U_22
      _atom_site_aniso_U_23
      _atom_site_aniso_U_33
La1     0.00796     0.0         0.0         0.00796     0.0         0.00796   
W1      0.00278     0.0         0.0         0.00278     0.0         0.00278   
La2     0.00477     0.0         0.0         0.00413     0.00475     0.00413   
W2      0.00477     0.0         0.0         0.00413     0.00475     0.00413   
O1      0.01288    -0.00689    -0.0117      0.01288    -0.0117      0.03866   
O2      0.01365     0.00198     0.00198     0.01365     0.00198     0.01365   
Zr2     0.00477     0.0         0.0         0.00414     0.00475     0.00414   

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   La 27.078      
                   W+  4.652      
                   O- 55.125      
                   Zr  0.269      
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "La6.77 O13.78 W1.16 Zr0.07"
_chemical_formula_weight               1380.79
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
   ?   ?   ?   ?   ?   ?

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
   ?   ?   ?   ?   ?   ?   ?   ?
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
