#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204808.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_7204808
loop_
_publ_author_name
'Laura León-Reina'
'Enrique R. Losilla'
'María Martínez-Lara'
'Sebastián Bruque'
'Miguel A. G. Aranda'
_publ_section_title
;
 Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1142
_journal_page_last               1149
_journal_paper_doi               10.1039/b315257j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'La1.59 O4.37 Si'
_chemical_formula_weight         319.11
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2003-09-18T15:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-09-18T15:57  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.80882(20)
_cell_length_b                   9.80882
_cell_length_c                   7.23353(16)
_cell_volume                     602.718(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.88604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id                     2003-09-18T15:57|LA955_1173K||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_phase_name
'from C:/users/leon/La955Si_sinQ/La955Si6_500C/LA955SI6_500C.EXP'
_pd_proc_info_datetime           2003-09-18T15:57:42
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 8 with 20 terms.
Reciprocal interpolation
1:    1268.83     2:    1304.70     3:    1326.78     4:    1271.42
5:    1216.75     6:    1286.27     7:    1268.67     8:    1313.66
9:    1299.31    10:    1352.36    11:    1323.32    12:    1366.86
13:    1370.49    14:    1428.10    15:    1421.57    16:    1521.17
17:    1856.66    18:    1931.08    19:    1943.93    20:    2132.49
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
CW Profile function number 2 with  18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Peak tails are ignored  where the intensity is below 0.0050 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0302
_pd_proc_ls_prof_wR_expected     0.0199
_pd_proc_ls_prof_wR_factor       0.0392
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04755
_refine_ls_shift/su_max          1.17
_refine_ls_shift/su_mean         0.05
_cod_data_source_file            b315257j.txt
_cod_data_source_block           LA955_1173K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (137
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        602.71912
_cod_database_code               7204808
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
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
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 0.22681(23) -0.01380(28) 0.25 1.0 Uani 0.03184 6
LA La2 0.3333 0.6667 0.0001(5) 0.887 Uani 0.04046 4
SI SI 0.4012(5) 0.3713(4) 0.25 1.0 Uani 0.02831 6
O O1 0.3245(4) 0.4849(4) 0.25 1.0 Uani 0.05749 6
O O2 0.5922(4) 0.4709(4) 0.25 1.0 Uani 0.04452 6
O O3 0.3455(4) 0.25975(27) 0.07049(26) 1.0 Uani 0.05969 12
O O4 0.0 0.0 0.25 0.983(18) Uani 0.10971 2
O O5 0.005(15) 0.237(13) 0.576(10) 0.023(4) Uiso 0.03 12
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
LA 9.548 0.8240 International_Tables_Vol_C
SI 6.0 0.4149 International_Tables_Vol_C
O 26.241 0.5803 International_Tables_Vol_C
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
O2 La1 O3 70.78(10) 3_655 . 1_555 n
O2 La1 O3 82.33(8) 3_655 . 6_555 n
O2 La1 O3 82.33(8) 3_655 . -3_555 n
O2 La1 O3 70.78(10) 3_655 . -4_556 n
O2 La1 O4 150.58(14) 3_655 . 1_555 n
O2 La1 O5 137.9(22) 3_655 . 4_554 n
O2 La1 O5 89.0(23) 3_655 . 5_555 n
O2 La1 O5 91.3(24) 3_655 . 6_554 n
O2 La1 O5 137.9(22) 3_655 . -1_556 n
O2 La1 O5 89.0(23) 3_655 . -2_556 n
O2 La1 O5 91.3(24) 3_655 . -3_556 n
O3 La1 O3 133.22(12) 1_555 . 6_555 n
O3 La1 O3 77.23(6) 1_555 . -3_555 n
O3 La1 O3 58.25(10) 1_555 . -4_556 n
O3 La1 O4 83.64(10) 1_555 . 1_555 n
O3 La1 O5 112.0(21) 1_555 . 4_554 n
O3 La1 O5 117.3(31) 1_555 . 5_555 n
O3 La1 O5 20.7(24) 1_555 . 6_554 n
O3 La1 O5 148.5(21) 1_555 . -1_556 n
O3 La1 O5 59.0(31) 1_555 . -2_556 n
O3 La1 O5 61.4(17) 1_555 . -3_556 n
O3 La1 O3 137.06(19) 6_555 . -3_555 n
O3 La1 O3 77.23(6) 6_555 . -4_556 n
O3 La1 O4 106.48(8) 6_555 . 1_555 n
O3 La1 O5 113.6(22) 6_555 . 4_554 n
O3 La1 O5 22.7(29) 6_555 . 5_555 n
O3 La1 O5 137.8(16) 6_555 . 6_554 n
O3 La1 O5 59.1(23) 6_555 . -1_556 n
O3 La1 O5 159.6(29) 6_555 . -2_556 n
O3 La1 O5 82.4(15) 6_555 . -3_556 n
O3 La1 O3 133.22(12) -3_555 . -4_556 n
O3 La1 O4 106.48(8) -3_555 . 1_555 n
O3 La1 O5 59.1(23) -3_555 . 4_554 n
O3 La1 O5 159.6(29) -3_555 . 5_555 n
O3 La1 O5 82.4(15) -3_555 . 6_554 n
O3 La1 O5 113.6(22) -3_555 . -1_556 n
O3 La1 O5 22.7(29) -3_555 . -2_556 n
O3 La1 O5 137.8(16) -3_555 . -3_556 n
O3 La1 O4 83.64(10) -4_556 . 1_555 n
O3 La1 O5 148.5(21) -4_556 . 4_554 n
O3 La1 O5 59.0(31) -4_556 . 5_555 n
O3 La1 O5 61.4(17) -4_556 . 6_554 n
O3 La1 O5 112.0(21) -4_556 . -1_556 n
O3 La1 O5 117.3(31) -4_556 . -2_556 n
O3 La1 O5 20.7(24) -4_556 . -3_556 n
O4 La1 O5 65.0(21) 1_555 . 4_554 n
O4 La1 O5 90.0(24) 1_555 . 5_555 n
O4 La1 O5 63.0(24) 1_555 . 6_554 n
O4 La1 O5 65.0(21) 1_555 . -1_556 n
O4 La1 O5 90.0(24) 1_555 . -2_556 n
O4 La1 O5 63.0(24) 1_555 . -3_556 n
O5 La1 O5 121(4) 4_554 . 5_555 n
O5 La1 O5 99(4) 4_554 . 6_554 n
O5 La1 O5 59(4) 4_554 . -1_556 n
O5 La1 O5 62.3(24) 4_554 . -2_556 n
O5 La1 O5 128.1(32) 4_554 . -3_556 n
O5 La1 O5 116(4) 5_555 . 6_554 n
O5 La1 O5 62.3(24) 5_555 . -1_556 n
O5 La1 O5 176(6) 5_555 . -2_556 n
O5 La1 O5 60.4(31) 5_555 . -3_556 n
O5 La1 O5 128.1(32) 6_554 . -1_556 n
O5 La1 O5 60.4(31) 6_554 . -2_556 n
O5 La1 O5 56.0(31) 6_554 . -3_556 n
O5 La1 O5 121(4) -1_556 . -2_556 n
O5 La1 O5 99(4) -1_556 . -3_556 n
O5 La1 O5 116(4) -2_556 . -3_556 n
La2 La2 La2 179.9604 -2_565 . -2_566 n
La2 La2 O1 136.06(7) -2_565 . 1_555 n
La2 La2 O1 136.06(7) -2_565 . 3_665 n
La2 La2 O1 136.09(7) -2_565 . 5_565 n
La2 La2 O2 45.30(8) -2_565 . 2_554 n
La2 La2 O2 45.29(8) -2_565 . 4_664 n
La2 La2 O2 45.29(8) -2_565 . 6_564 n
La2 La2 O1 43.93(7) -2_566 . 1_555 n
La2 La2 O1 43.92(7) -2_566 . 3_665 n
La2 La2 O1 43.94(7) -2_566 . 5_565 n
La2 La2 O2 134.73(8) -2_566 . 2_554 n
La2 La2 O2 134.69(8) -2_566 . 4_664 n
La2 La2 O2 134.71(8) -2_566 . 6_564 n
O1 La2 O1 73.85(11) 1_555 . 3_665 n
O1 La2 O1 73.86(11) 1_555 . 5_565 n
O1 La2 O2 124.69(9) 1_555 . 2_554 n
O1 La2 O2 92.96(6) 1_555 . 4_664 n
O1 La2 O2 154.01(10) 1_555 . 6_564 n
O1 La2 O1 73.86(11) 3_665 . 5_565 n
O1 La2 O2 154.05(10) 3_665 . 2_554 n
O1 La2 O2 124.67(9) 3_665 . 4_664 n
O1 La2 O2 92.98(6) 3_665 . 6_564 n
O1 La2 O2 92.99(6) 5_565 . 2_554 n
O1 La2 O2 154.02(10) 5_565 . 4_664 n
O1 La2 O2 124.71(9) 5_565 . 6_564 n
O2 La2 O2 75.97(12) 2_554 . 4_664 n
O2 La2 O2 75.98(12) 2_554 . 6_564 n
O2 La2 O2 75.97(12) 4_664 . 6_564 n
O1 SI O2 112.21(30) 1_555 . 1_555 n
O1 SI O3 110.49(19) 1_555 . 1_555 n
O1 SI O3 110.49(19) 1_555 . -4_556 n
O1 SI O5 89(4) 1_555 . 6_554 n
O1 SI O5 89(4) 1_555 . -3_556 n
O2 SI O3 107.87(20) 1_555 . 1_555 n
O2 SI O3 107.87(20) 1_555 . -4_556 n
O2 SI O5 136.1(26) 1_555 . 6_554 n
O2 SI O5 136.1(26) 1_555 . -3_556 n
O3 SI O3 107.75(26) 1_555 . -4_556 n
O3 SI O5 29.2(30) 1_555 . 6_554 n
O3 SI O5 99.3(23) 1_555 . -3_556 n
O3 SI O5 99.3(23) -4_556 . 6_554 n
O3 SI O5 29.2(30) -4_556 . -3_556 n
O5 SI O5 80(4) 6_554 . -3_556 n
La2 O1 La2 92.13(14) 1_555 . -2_566 n
La2 O1 SI 128.54(11) 1_555 . 1_555 n
La2 O1 SI 128.53(11) -2_566 . 1_555 n
La1 O2 La2 114.86(9) 5_665 . 2_655 n
La1 O2 La2 114.85(9) 5_665 . -1_665 n
La1 O2 SI 124.93(25) 5_665 . 1_555 n
La2 O2 La2 89.41(15) 2_655 . -1_665 n
La2 O2 SI 103.24(15) 2_655 . 1_555 n
La2 O2 SI 103.26(15) -1_665 . 1_555 n
La1 O3 La1 112.22(12) 1_555 . 2_554 n
La1 O3 SI 96.92(14) 1_555 . 1_555 n
La1 O3 O5 80(6) 1_555 . 6_554 n
La1 O3 SI 144.86(18) 2_554 . 1_555 n
La1 O3 O5 71(4) 2_554 . 6_554 n
SI O3 O5 96(5) 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 116(4) 2_555 . 3_555 n
La1 O5 La1 98.8(25) 2_555 . 4_555 n
La1 O5 SI 88(4) 2_555 . 2_555 n
La1 O5 O3 79(7) 2_555 . 2_555 n
La1 O5 La1 121(5) 3_555 . 4_555 n
La1 O5 SI 130(4) 3_555 . 2_555 n
La1 O5 O3 86(4) 3_555 . 2_555 n
La1 O5 SI 94.7(29) 4_555 . 2_555 n
La1 O5 O3 149(6) 4_555 . 2_555 n
SI O5 O3 55(5) 2_555 . 2_555 n
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 3.9758(32) . 3_555 n
La1 La1 3.9758(32) . 5_555 n
La1 SI 3.276(5) . 1_555 n
La1 SI 3.349(5) . 5_555 n
La1 O1 2.780(5) . 5_555 n
La1 O2 2.573(4) . 3_655 n
La1 O3 2.6677(32) . 1_555 n
La1 O3 2.4911(21) . 6_555 n
La1 O3 2.4911(21) . -3_555 n
La1 O3 2.6677(32) . -4_556 n
La1 O4 2.2954(19) . 1_555 n
La1 O5 2.56(11) . 4_554 n
La1 O5 2.36(7) . 5_555 n
La1 O5 2.68(11) . 6_554 n
La1 O5 2.56(11) . -1_556 n
La1 O5 2.36(7) . -2_556 n
La1 O5 2.68(11) . -3_556 n
La2 La2 3.618(7) . -2_565 n
La2 La2 3.615(7) . -2_566 n
La2 SI 3.341(4) . 2_554 n
La2 SI 3.341(4) . 4_664 n
La2 SI 3.340(4) . 6_564 n
La2 O1 2.5104(34) . 1_555 n
La2 O1 2.5101(34) . 3_665 n
La2 O1 2.5097(34) . 5_565 n
La2 O2 2.5712(34) . 2_554 n
La2 O2 2.5719(34) . 4_664 n
La2 O2 2.5714(34) . 6_564 n
La2 O3 2.904(4) . -1_665 n
La2 O3 2.903(4) . -3_565 n
La2 O3 2.903(4) . -5_555 n
SI La1 3.276(5) . 1_555 n
SI La1 3.349(5) . 3_555 n
SI La2 3.340(4) . 2_655 n
SI La2 3.341(4) . -1_665 n
SI O1 1.627(5) . 1_555 n
SI O2 1.623(4) . 1_555 n
SI O3 1.6076(28) . 1_555 n
SI O3 1.6076(28) . -4_556 n
SI O5 1.96(10) . 6_554 n
SI O5 1.96(10) . -3_556 n
O1 La1 2.780(5) . 3_555 n
O1 La2 2.5104(34) . 1_555 n
O1 La2 2.5101(34) . -2_566 n
O1 SI 1.627(5) . 1_555 n
O2 La1 2.573(4) . 5_665 n
O2 La2 2.5714(34) . 2_655 n
O2 La2 2.5719(34) . -1_665 n
O2 SI 1.623(4) . 1_555 n
O3 La1 2.6677(32) . 1_555 n
O3 La1 2.4911(21) . 2_554 n
O3 La2 2.904(4) . -1_665 n
O3 SI 1.6076(28) . 1_555 n
O3 O5 0.96(12) . 6_554 n
O4 La1 2.2954(19) . 1_555 n
O4 La1 2.2954(19) . 3_555 n
O4 La1 2.2954(19) . 5_555 n
O5 La1 2.68(11) . 2_555 n
O5 La1 2.36(7) . 3_555 n
O5 La1 2.56(11) . 4_555 n
O5 SI 1.96(10) . 2_555 n
O5 O3 0.96(12) . 2_555 n
