data_La933Si6O26_LT_publ

_pd_block_id
  2006-11-06T16:18|La933Si6O26_LT|M.A.G._Aranda|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2006-11-06T16:18
_audit_author_name                     "M.A.G. Aranda"
_audit_update_record
; 2006-11-06T16:18  Initial CIF as created by GSAS2CIF
;

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

data_global
_journal_name_full               'Dalton Trans.'

_publ_contact_author_name            ?   # M.A.G. Aranda
_publ_contact_author_address             # University of Malaga
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_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
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 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_La933Si6O26_LT_overall

_refine_ls_shift/su_max                0.22
_refine_ls_shift/su_mean               0.04
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           66
_refine_ls_goodness_of_fit_all         1.68
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2006-11-06T16:18|La933Si6O26_LT_phase1|M.A.G._Aranda||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_La933Si6O26_LT_phase_1

_pd_block_id
  2006-11-06T16:18|La933Si6O26_LT_phase1|M.A.G._Aranda||

#==============================================================================
# 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:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP"
_cell_length_a                         9.7158(5)
_cell_length_b                         9.7158
_cell_length_c                         7.1884(4)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           587.65(9)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-z+1/2 

# 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     0.23169(9)  -0.01313(9)   0.25         1.0        Uani   0.00419       6
La
La2     0.3333       0.6667       0.00026(19)  0.8325     Uani   0.00894       4
Si
SI      0.40118(18)  0.37123(15)  0.25         1.0        Uani   0.0044        6
O 
O1      0.32221(16)  0.48361(18)  0.25         1.0        Uani   0.01548       6
O 
O2      0.59470(13)  0.47214(14)  0.25         1.0        Uani   0.00801       6
O 
O3      0.34558(14)  0.25394(11)  0.06857(10)  1.0        Uani   0.01786      12
O 
O4      0.0          0.0          0.25         0.873(7)   Uani   0.00736       2
O 
O5      0.017(6)     0.269(4)     0.605(4)     0.0212(11) Uiso   0.01         12


loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   La  9.33       
                   Si  6.0        
                   O  26.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "La1.55 O4.33 Si"
_chemical_formula_weight               313.41
_cell_formula_units_Z                  6

# 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
  La1       La1             4.0139(12)  .      3_555  N
  La1       La1             4.0139(12)  .      5_555  N
  La1       La2              4.1164(9)  .      1_545  N
  La1       La2              4.1171(9)  .     -2_555  N
  La1       SI              3.2415(15)  .      1_555  N
  La1       SI              3.3306(17)  .      5_555  N
  La1       O1              2.7265(16)  .      5_555  N
  La1       O2              2.4949(14)  .      3_655  N
  La1       O3              2.6052(11)  .      1_555  N
  La1       O3               2.4572(7)  .      6_555  N
  La1       O3               2.4572(7)  .     -3_555  N
  La1       O3              2.6052(11)  .     -4_555  N
  La1       O4               2.3175(7)  .      1_555  N
  La1       O5                 2.66(4)  .      4_554  N
  La1       O5               2.563(29)  .      5_555  N
  La1       O5                 2.63(5)  .      6_554  N
  La1       O5                 2.66(4)  .     -1_556  N
  La1       O5               2.563(29)  .     -2_555  N
  La1       O5                 2.63(5)  .     -3_556  N
  La2       La1              4.1164(9)  .      1_565  N
  La2       La1              4.1171(9)  .      3_555  N
  La2       La1              4.1173(9)  .      5_665  N
  La2       La2             3.5979(28)  .     -2_564  N
  La2       La2             3.5904(28)  .     -2_565  N
  La2       SI              3.3128(14)  .      2_554  N
  La2       SI              3.3133(14)  .      4_664  N
  La2       SI              3.3124(14)  .      6_564  N
  La2       O1              2.4914(13)  .      1_555  N
  La2       O1              2.4911(13)  .      3_665  N
  La2       O1              2.4907(13)  .      5_565  N
  La2       O2              2.5467(13)  .      2_554  N
  La2       O2              2.5474(13)  .      4_664  N
  La2       O2              2.5469(13)  .      6_564  N
  La2       O3              2.8579(12)  .     -1_665  N
  La2       O3              2.8570(12)  .     -3_565  N
  La2       O3              2.8576(12)  .     -5_555  N
  SI        La1             3.2415(15)  .      1_555  N
  SI        La1             3.3306(17)  .      3_555  N
  SI        La2             3.3124(14)  .      2_655  N
  SI        La2             3.3133(14)  .     -1_665  N
  SI        O1              1.6182(17)  .      1_555  N
  SI        O2              1.6288(18)  .      1_555  N
  SI        O3              1.6358(11)  .      1_555  N
  SI        O3              1.6358(11)  .     -4_555  N
  SI        O5               1.611(31)  .      6_554  N
  SI        O5               1.611(31)  .     -3_556  N
  O1        La1             2.7265(16)  .      3_555  N
  O1        La2             2.4914(13)  .      1_555  N
  O1        La2             2.4911(13)  .     -2_565  N
  O1        SI              1.6182(17)  .      1_555  N
  O2        La1             2.4949(14)  .      5_665  N
  O2        La2             2.5469(13)  .      2_655  N
  O2        La2             2.5474(13)  .     -1_665  N
  O2        SI              1.6288(18)  .      1_555  N
  O3        La1             2.6052(11)  .      1_555  N
  O3        La1              2.4572(7)  .      2_554  N
  O3        La2             2.8579(12)  .     -1_665  N
  O3        SI              1.6358(11)  .      1_555  N
  O3        O5                 0.78(4)  .      6_554  N
  O4        La1              2.3175(7)  .      1_555  N
  O4        La1              2.3175(7)  .      3_555  N
  O4        La1              2.3175(7)  .      5_555  N
  O5        La1                2.63(5)  .      2_555  N
  O5        La1              2.563(29)  .      3_555  N
  O5        La1                2.66(4)  .      4_555  N
  O5        SI               1.611(31)  .      2_555  N
  O5        O3                 0.78(4)  .      2_555  N
  O5        O5                 2.08(6)  .     -4_556  N

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
  O1        La1       O2                99.76(4)      5_555  .      3_655  N
  O1        La1       O3             147.646(23)      5_555  .      1_555  N
  O1        La1       O3              70.762(30)      5_555  .      6_555  N
  O1        La1       O3              70.762(30)      5_555  .     -3_555  N
  O1        La1       O3             147.646(23)      5_555  .     -4_556  N
  O1        La1       O4             110.205(35)      5_555  .      1_555  N
  O1        La1       O5                 50.4(9)      5_555  .      4_554  N
  O1        La1       O5                87.9(10)      5_555  .      5_555  N
  O1        La1       O5                156.2(7)      5_555  .      6_554  N
  O1        La1       O5                 50.4(9)      5_555  .     -1_556  N
  O1        La1       O5                87.9(10)      5_555  .     -2_556  N
  O1        La1       O5                156.2(7)      5_555  .     -3_556  N
  O2        La1       O3                70.76(4)      3_655  .      1_555  N
  O2        La1       O3              84.651(28)      3_655  .      6_555  N
  O2        La1       O3              84.651(28)      3_655  .     -3_555  N
  O2        La1       O3                70.76(4)      3_655  .     -4_556  N
  O2        La1       O4               150.04(4)      3_655  .      1_555  N
  O2        La1       O5               139.7(10)      3_655  .      4_554  N
  O2        La1       O5                86.1(10)      3_655  .      5_555  N
  O2        La1       O5                 85.8(7)      3_655  .      6_554  N
  O2        La1       O5               139.7(10)      3_655  .     -1_556  N
  O2        La1       O5                86.1(10)      3_655  .     -2_556  N
  O2        La1       O5                 85.8(7)      3_655  .     -3_556  N
  O3        La1       O3               135.75(4)      1_555  .      6_555  N
  O3        La1       O3              77.478(19)      1_555  .     -3_555  N
  O3        La1       O3                60.08(4)      1_555  .     -4_556  N
  O3        La1       O4              83.439(32)      1_555  .      1_555  N
  O3        La1       O5                117.9(7)      1_555  .      4_554  N
  O3        La1       O5               121.1(10)      1_555  .      5_555  N
  O3        La1       O5                 17.2(8)      1_555  .      6_554  N
  O3        La1       O5               149.3(10)      1_555  .     -1_556  N
  O3        La1       O5                61.2(10)      1_555  .     -2_556  N
  O3        La1       O5                 56.0(7)      1_555  .     -3_556  N
  O3        La1       O3               137.49(6)      6_555  .     -3_555  N
  O3        La1       O3              77.478(19)      6_555  .     -4_556  N
  O3        La1       O4             104.818(30)      6_555  .      1_555  N
  O3        La1       O5                104.7(6)      6_555  .      4_554  N
  O3        La1       O5                 17.8(9)      6_555  .      5_555  N
  O3        La1       O5                133.1(7)      6_555  .      6_554  N
  O3        La1       O5                 61.7(8)      6_555  .     -1_556  N
  O3        La1       O5                154.8(8)      6_555  .     -2_556  N
  O3        La1       O5                 86.8(7)      6_555  .     -3_556  N
  O3        La1       O3               135.75(4)     -3_555  .     -4_556  N
  O3        La1       O4             104.818(30)     -3_555  .      1_555  N
  O3        La1       O5                 61.7(8)     -3_555  .      4_554  N
  O3        La1       O5                154.8(8)     -3_555  .      5_555  N
  O3        La1       O5                 86.8(7)     -3_555  .      6_554  N
  O3        La1       O5                104.7(6)     -3_555  .     -1_556  N
  O3        La1       O5                 17.8(9)     -3_555  .     -2_556  N
  O3        La1       O5                133.1(7)     -3_555  .     -3_556  N
  O3        La1       O4              83.439(32)     -4_556  .      1_555  N
  O3        La1       O5               149.3(10)     -4_556  .      4_554  N
  O3        La1       O5                61.2(10)     -4_556  .      5_555  N
  O3        La1       O5                 56.0(7)     -4_556  .      6_554  N
  O3        La1       O5                117.9(7)     -4_556  .     -1_556  N
  O3        La1       O5               121.1(10)     -4_556  .     -2_556  N
  O3        La1       O5                 17.2(8)     -4_556  .     -3_556  N
  O4        La1       O5                66.3(10)      1_555  .      4_554  N
  O4        La1       O5                 94.8(8)      1_555  .      5_555  N
  O4        La1       O5                 66.9(8)      1_555  .      6_554  N
  O4        La1       O5                66.3(10)      1_555  .     -1_556  N
  O4        La1       O5                 94.8(8)      1_555  .     -2_556  N
  O4        La1       O5                 66.9(8)      1_555  .     -3_556  N
  O5        La1       O5               114.6(14)      4_554  .      5_555  N
  O5        La1       O5               112.0(14)      4_554  .      6_554  N
  O5        La1       O5                46.0(13)      4_554  .     -1_556  N
  O5        La1       O5                68.7(10)      4_554  .     -2_556  N
  O5        La1       O5               133.1(13)      4_554  .     -3_556  N
  O5        La1       O5               115.7(14)      5_555  .      6_554  N
  O5        La1       O5                68.7(10)      5_555  .     -1_556  N
  O5        La1       O5               170.4(16)      5_555  .     -2_556  N
  O5        La1       O5                 69.2(8)      5_555  .     -3_556  N
  O5        La1       O5               133.1(13)      6_554  .     -1_556  N
  O5        La1       O5                 69.2(8)      6_554  .     -2_556  N
  O5        La1       O5                46.6(14)      6_554  .     -3_556  N
  O5        La1       O5               114.6(14)     -1_556  .     -2_556  N
  O5        La1       O5               112.0(14)     -1_556  .     -3_556  N
  O5        La1       O5               115.7(14)     -2_556  .     -3_556  N
  La2       La2       La2               179.9604     -2_564  .     -2_565  N
  La2       La2       O1             136.094(31)     -2_565  .      1_555  N
  La2       La2       O1             136.100(31)     -2_565  .      3_665  N
  La2       La2       O1             136.133(31)     -2_565  .      5_565  N
  La2       La2       O2              45.074(32)     -2_565  .      2_554  N
  La2       La2       O2              45.062(32)     -2_565  .      4_664  N
  La2       La2       O2              45.059(32)     -2_565  .      6_564  N
  La2       La2       O1              43.892(31)     -2_566  .      1_555  N
  La2       La2       O1              43.883(31)     -2_566  .      3_665  N
  La2       La2       O1              43.898(31)     -2_566  .      5_565  N
  La2       La2       O2             134.956(32)     -2_566  .      2_554  N
  La2       La2       O2             134.915(32)     -2_566  .      4_664  N
  La2       La2       O2             134.935(32)     -2_566  .      6_564  N
  O1        La2       O1                73.79(5)      1_555  .      3_665  N
  O1        La2       O1                73.80(5)      1_555  .      5_565  N
  O1        La2       O2             124.824(34)      1_555  .      2_554  N
  O1        La2       O2              93.213(27)      1_555  .      4_664  N
  O1        La2       O2             154.083(35)      1_555  .      6_564  N
  O1        La2       O1                73.80(5)      3_665  .      5_565  N
  O1        La2       O2             154.125(35)      3_665  .      2_554  N
  O1        La2       O2             124.809(34)      3_665  .      4_664  N
  O1        La2       O2              93.233(27)      3_665  .      6_564  N
  O1        La2       O2              93.245(27)      5_565  .      2_554  N
  O1        La2       O2             154.098(35)      5_565  .      4_664  N
  O1        La2       O2             124.848(34)      5_565  .      6_564  N
  O2        La2       O2                75.62(5)      2_554  .      4_664  N
  O2        La2       O2                75.63(5)      2_554  .      6_564  N
  O2        La2       O2                75.62(5)      4_664  .      6_564  N
  O1        SI        O2              112.82(11)      1_555  .      1_555  N
  O1        SI        O3               111.55(7)      1_555  .      1_555  N
  O1        SI        O3               111.55(7)      1_555  .     -4_556  N
  O1        SI        O5                90.5(17)      1_555  .      6_554  N
  O1        SI        O5                90.5(17)      1_555  .     -3_556  N
  O2        SI        O3               107.40(8)      1_555  .      1_555  N
  O2        SI        O3               107.40(8)      1_555  .     -4_556  N
  O2        SI        O5               134.5(13)      1_555  .      6_554  N
  O2        SI        O5               134.5(13)      1_555  .     -3_556  N
  O3        SI        O3              105.74(10)      1_555  .     -4_556  N
  O3        SI        O5                27.9(14)      1_555  .      6_554  N
  O3        SI        O5                98.4(14)      1_555  .     -3_556  N
  O3        SI        O5                98.4(14)     -4_556  .      6_554  N
  O3        SI        O5                27.9(14)     -4_556  .     -3_556  N
  O5        SI        O5                80.4(25)      6_554  .     -3_556  N
  La1       O1        La2              104.10(4)      3_555  .      1_555  N
  La1       O1        La2              104.12(4)      3_555  .     -2_565  N
  La1       O1        SI                96.77(9)      3_555  .      1_555  N
  La2       O1        La2               92.21(6)      1_555  .     -2_565  N
  La2       O1        SI               128.02(4)      1_555  .      1_555  N
  La2       O1        SI               128.00(4)     -2_565  .      1_555  N
  La1       O2        La2            115.603(33)      5_665  .      2_655  N
  La1       O2        La2            115.596(33)      5_665  .     -1_665  N
  La1       O2        SI               124.19(8)      5_665  .      1_555  N
  La2       O2        La2               89.86(6)      2_655  .     -1_665  N
  La2       O2        SI               102.76(5)      2_655  .      1_555  N
  La2       O2        SI               102.78(5)     -1_665  .      1_555  N
  La1       O3        La1              115.26(4)      1_555  .      2_554  N
  La1       O3        SI                97.04(5)      1_555  .      1_555  N
  La1       O3        O5                83.0(32)      1_555  .      6_554  N
  La1       O3        SI               141.50(6)      2_554  .      1_555  N
  La1       O3        O5                88.8(21)      2_554  .      6_554  N
  SI        O3        O5                74.3(24)      1_555  .      6_554  N
  La1       O4        La1                  120.0      1_555  .      3_555  N
  La1       O4        La1                  120.0      1_555  .      5_555  N
  La1       O4        La1                  120.0      3_555  .      5_555  N
  La1       O5        La1              110.9(16)      2_555  .      3_555  N
  La1       O5        La1               98.7(12)      2_555  .      4_555  N
  La1       O5        SI                96.8(17)      2_555  .      2_555  N
  La1       O5        O3                79.8(34)      2_555  .      2_555  N
  La1       O5        La1              109.9(12)      3_555  .      4_555  N
  La1       O5        SI               135.0(19)      3_555  .      2_555  N
  La1       O5        O3                73.4(21)      3_555  .      2_555  N
  La1       O5        SI                99.5(17)      4_555  .      2_555  N
  La1       O5        O3               176.7(28)      4_555  .      2_555  N
  SI        O5        O3                77.8(23)      2_555  .      2_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
