#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204803.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_7204803
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 O4.38 Si'
_chemical_formula_weight         319.15
_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             2003-09-18T15:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2003-09-18T15:38  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                   9.76655(18)
_cell_length_b                   9.76655
_cell_length_c                   7.20962(14)
_cell_volume                     595.560(16)
_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                     2003-09-18T15:38|LA955_773K||
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name
'from C:/users/leon/La955Si_sinQ/La955Si6_RT/La955si.exp'
_pd_proc_info_datetime           2003-09-18T15:38:34
_pd_proc_ls_background_function
;   GSAS Background function number 8 with 20 terms.
Reciprocal interpolation
1:    1195.33     2:    1194.11     3:    1196.78     4:    1160.09
5:    1107.96     6:    1171.43     7:    1174.96     8:    1192.40
9:    1180.78    10:    1203.91    11:    1217.85    12:    1220.87
13:    1224.47    14:    1264.77    15:    1251.84    16:    1313.19
17:    1603.93    18:    1634.01    19:    1649.61    20:    1819.89
;
_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        0.0353
_pd_proc_ls_prof_wR_expected     0.0206
_pd_proc_ls_prof_wR_factor       0.0467
_refine_ls_R_Fsqd_factor         0.05287
_cod_data_source_file            b315257j.txt
_cod_data_source_block           LA955_773K_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        595.55951
_cod_database_code               7204803
#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 0.22741(23) -0.01331(29) 0.25 1.0 Uani 0.02285 6
LA La2 0.3333 0.6667 0.0001(5) 0.887 Uani 0.02986 4
SI SI 0.4004(4) 0.3706(4) 0.25 1.0 Uani 0.02015 6
O O1 0.3248(4) 0.4852(4) 0.25 1.0 Uani 0.0418 6
O O2 0.59313(35) 0.4717(4) 0.25 1.0 Uani 0.03418 6
O O3 0.34590(32) 0.25826(27) 0.06990(25) 1.0 Uani 0.04395 12
O O4 0.0 0.0 0.25 0.986(19) Uani 0.09156 2
O O5 -0.007(14) 0.229(13) 0.596(9) 0.024(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 26.255 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 70.66(11) 3_655 . 1_555 n
O2 La1 O3 82.75(7) 3_655 . 6_555 n
O2 La1 O3 82.75(7) 3_655 . -3_555 n
O2 La1 O3 70.66(11) 3_655 . -4_556 n
O2 La1 O4 150.62(14) 3_655 . 1_555 n
O2 La1 O5 138.5(23) 3_655 . 4_554 n
O2 La1 O5 88.6(22) 3_655 . 5_555 n
O2 La1 O5 92.9(24) 3_655 . 6_554 n
O2 La1 O5 138.5(23) 3_655 . -1_556 n
O2 La1 O5 88.6(22) 3_655 . -2_556 n
O2 La1 O5 92.9(24) 3_655 . -3_556 n
O3 La1 O3 133.93(12) 1_555 . 6_555 n
O3 La1 O3 77.33(5) 1_555 . -3_555 n
O3 La1 O3 58.82(10) 1_555 . -4_556 n
O3 La1 O4 83.88(8) 1_555 . 1_555 n
O3 La1 O5 113.8(21) 1_555 . 4_554 n
O3 La1 O5 115.4(28) 1_555 . 5_555 n
O3 La1 O5 23.2(23) 1_555 . 6_554 n
O3 La1 O5 149.0(23) 1_555 . -1_556 n
O3 La1 O5 56.6(27) 1_555 . -2_556 n
O3 La1 O5 59.2(17) 1_555 . -3_556 n
O3 La1 O3 136.74(15) 6_555 . -3_555 n
O3 La1 O3 77.33(5) 6_555 . -4_556 n
O3 La1 O4 106.25(7) 6_555 . 1_555 n
O3 La1 O5 111.0(21) 6_555 . 4_554 n
O3 La1 O5 24.8(27) 6_555 . 5_555 n
O3 La1 O5 135.0(16) 6_555 . 6_554 n
O3 La1 O5 60.1(21) 6_555 . -1_556 n
O3 La1 O5 161.2(26) 6_555 . -2_556 n
O3 La1 O5 86.3(16) 6_555 . -3_556 n
O3 La1 O3 133.93(12) -3_555 . -4_556 n
O3 La1 O4 106.25(7) -3_555 . 1_555 n
O3 La1 O5 60.1(21) -3_555 . 4_554 n
O3 La1 O5 161.2(26) -3_555 . 5_555 n
O3 La1 O5 86.3(16) -3_555 . 6_554 n
O3 La1 O5 111.0(21) -3_555 . -1_556 n
O3 La1 O5 24.8(27) -3_555 . -2_556 n
O3 La1 O5 135.0(16) -3_555 . -3_556 n
O3 La1 O4 83.88(8) -4_556 . 1_555 n
O3 La1 O5 149.0(23) -4_556 . 4_554 n
O3 La1 O5 56.6(27) -4_556 . 5_555 n
O3 La1 O5 59.2(17) -4_556 . 6_554 n
O3 La1 O5 113.8(21) -4_556 . -1_556 n
O3 La1 O5 115.4(28) -4_556 . -2_556 n
O3 La1 O5 23.2(23) -4_556 . -3_556 n
O4 La1 O5 65.2(23) 1_555 . 4_554 n
O4 La1 O5 89.4(23) 1_555 . 5_555 n
O4 La1 O5 60.7(24) 1_555 . 6_554 n
O4 La1 O5 65.2(23) 1_555 . -1_556 n
O4 La1 O5 89.4(23) 1_555 . -2_556 n
O4 La1 O5 60.7(24) 1_555 . -3_556 n
O5 La1 O5 121(4) 4_554 . 5_555 n
O5 La1 O5 102(4) 4_554 . 6_554 n
O5 La1 O5 55(4) 4_554 . -1_556 n
O5 La1 O5 65.8(24) 4_554 . -2_556 n
O5 La1 O5 126(4) 4_554 . -3_556 n
O5 La1 O5 110.9(35) 5_555 . 6_554 n
O5 La1 O5 65.8(24) 5_555 . -1_556 n
O5 La1 O5 172(6) 5_555 . -2_556 n
O5 La1 O5 61.9(27) 5_555 . -3_556 n
O5 La1 O5 126(4) 6_554 . -1_556 n
O5 La1 O5 61.9(27) 6_554 . -2_556 n
O5 La1 O5 49.0(32) 6_554 . -3_556 n
O5 La1 O5 121(4) -1_556 . -2_556 n
O5 La1 O5 102(4) -1_556 . -3_556 n
O5 La1 O5 110.9(35) -2_556 . -3_556 n
La2 La2 La2 179.9604 -2_565 . -2_566 n
La2 La2 O1 136.11(8) -2_565 . 1_555 n
La2 La2 O1 136.11(8) -2_565 . 3_665 n
La2 La2 O1 136.15(8) -2_565 . 5_565 n
La2 La2 O2 45.27(9) -2_565 . 2_554 n
La2 La2 O2 45.26(9) -2_565 . 4_664 n
La2 La2 O2 45.26(9) -2_565 . 6_564 n
La2 La2 O1 43.88(8) -2_566 . 1_555 n
La2 La2 O1 43.87(8) -2_566 . 3_665 n
La2 La2 O1 43.88(8) -2_566 . 5_565 n
La2 La2 O2 134.76(9) -2_566 . 2_554 n
La2 La2 O2 134.71(9) -2_566 . 4_664 n
La2 La2 O2 134.74(9) -2_566 . 6_564 n
O1 La2 O1 73.77(12) 1_555 . 3_665 n
O1 La2 O1 73.78(12) 1_555 . 5_565 n
O1 La2 O2 124.93(9) 1_555 . 2_554 n
O1 La2 O2 92.97(6) 1_555 . 4_664 n
O1 La2 O2 153.79(10) 1_555 . 6_564 n
O1 La2 O1 73.78(12) 3_665 . 5_565 n
O1 La2 O2 153.83(10) 3_665 . 2_554 n
O1 La2 O2 124.92(9) 3_665 . 4_664 n
O1 La2 O2 92.99(6) 3_665 . 6_564 n
O1 La2 O2 93.00(7) 5_565 . 2_554 n
O1 La2 O2 153.80(10) 5_565 . 4_664 n
O1 La2 O2 124.96(9) 5_565 . 6_564 n
O2 La2 O2 75.93(13) 2_554 . 4_664 n
O2 La2 O2 75.94(13) 2_554 . 6_564 n
O2 La2 O2 75.93(13) 4_664 . 6_564 n
O1 SI O2 111.65(31) 1_555 . 1_555 n
O1 SI O3 111.20(18) 1_555 . 1_555 n
O1 SI O3 111.20(18) 1_555 . -4_556 n
O1 SI O5 86(4) 1_555 . 6_554 n
O1 SI O5 86(4) 1_555 . -3_556 n
O2 SI O3 107.49(19) 1_555 . 1_555 n
O2 SI O3 107.49(19) 1_555 . -4_556 n
O2 SI O5 140.9(28) 1_555 . 6_554 n
O2 SI O5 140.9(28) 1_555 . -3_556 n
O3 SI O3 107.60(25) 1_555 . -4_556 n
O3 SI O5 34.5(31) 1_555 . 6_554 n
O3 SI O5 97.0(25) 1_555 . -3_556 n
O3 SI O5 97.0(25) -4_556 . 6_554 n
O3 SI O5 34.5(31) -4_556 . -3_556 n
O5 SI O5 72(5) 6_554 . -3_556 n
La2 O1 La2 92.24(16) 1_555 . -2_566 n
La2 O1 SI 128.68(10) 1_555 . 1_555 n
La2 O1 SI 128.66(10) -2_566 . 1_555 n
La1 O2 La2 115.05(9) 5_665 . 2_655 n
La1 O2 La2 115.04(9) 5_665 . -1_665 n
La1 O2 SI 125.04(25) 5_665 . 1_555 n
La2 O2 La2 89.47(17) 2_655 . -1_665 n
La2 O2 SI 102.93(16) 2_655 . 1_555 n
La2 O2 SI 102.95(16) -1_665 . 1_555 n
La1 O3 La1 112.81(11) 1_555 . 2_554 n
La1 O3 SI 96.74(13) 1_555 . 1_555 n
La1 O3 O5 80(5) 1_555 . 6_554 n
La1 O3 SI 143.96(17) 2_554 . 1_555 n
La1 O3 O5 79(4) 2_554 . 6_554 n
SI O3 O5 87(4) 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 111(4) 2_555 . 3_555 n
La1 O5 La1 102.8(29) 2_555 . 4_555 n
La1 O5 SI 89(4) 2_555 . 2_555 n
La1 O5 O3 77(6) 2_555 . 2_555 n
La1 O5 La1 121(5) 3_555 . 4_555 n
La1 O5 SI 125(4) 3_555 . 2_555 n
La1 O5 O3 76(4) 3_555 . 2_555 n
La1 O5 SI 101.4(34) 4_555 . 2_555 n
La1 O5 O3 160(6) 4_555 . 2_555 n
SI O5 O3 58(4) 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 3.9644(30) . 3_555 n
La1 La1 3.9644(30) . 5_555 n
La1 SI 3.253(5) . 1_555 n
La1 SI 3.332(4) . 5_555 n
La1 O1 2.773(5) . 5_555 n
La1 O2 2.550(4) . 3_655 n
La1 O3 2.6440(31) . 1_555 n
La1 O3 2.4810(19) . 6_555 n
La1 O3 2.4810(19) . -3_555 n
La1 O3 2.6440(31) . -4_556 n
La1 O4 2.2889(18) . 1_555 n
La1 O5 2.40(11) . 4_554 n
La1 O5 2.50(7) . 5_555 n
La1 O5 2.67(10) . 6_554 n
La1 O5 2.40(11) . -1_556 n
La1 O5 2.50(7) . -2_556 n
La1 O5 2.67(10) . -3_556 n
La2 La2 3.606(7) . -2_565 n
La2 La2 3.604(7) . -2_566 n
La2 SI 3.331(4) . 2_554 n
La2 SI 3.331(4) . 4_664 n
La2 SI 3.331(4) . 6_564 n
La2 O1 2.5000(33) . 1_555 n
La2 O1 2.4997(33) . 3_665 n
La2 O1 2.4993(33) . 5_565 n
La2 O2 2.5614(34) . 2_554 n
La2 O2 2.5620(34) . 4_664 n
La2 O2 2.5615(34) . 6_564 n
La2 O3 2.8831(29) . -1_665 n
La2 O3 2.8821(29) . -3_565 n
La2 O3 2.8828(29) . -5_555 n
SI La1 3.253(5) . 1_555 n
SI La1 3.332(4) . 3_555 n
SI La2 3.331(4) . 2_655 n
SI La2 3.331(4) . -1_665 n
SI O1 1.619(5) . 1_555 n
SI O2 1.631(4) . 1_555 n
SI O3 1.6091(30) . 1_555 n
SI O3 1.6091(30) . -4_556 n
SI O5 1.89(9) . 6_554 n
SI O5 1.89(9) . -3_556 n
O1 La1 2.773(5) . 3_555 n
O1 La2 2.5000(33) . 1_555 n
O1 La2 2.4997(33) . -2_566 n
O1 SI 1.619(5) . 1_555 n
O2 La1 2.550(4) . 5_665 n
O2 La2 2.5615(34) . 2_655 n
O2 La2 2.5620(34) . -1_665 n
O2 SI 1.631(4) . 1_555 n
O3 La1 2.6440(31) . 1_555 n
O3 La1 2.4810(19) . 2_554 n
O3 La2 2.8831(29) . -1_665 n
O3 SI 1.6091(30) . 1_555 n
O3 O5 1.07(11) . 6_554 n
O4 La1 2.2889(18) . 1_555 n
O4 La1 2.2889(18) . 3_555 n
O4 La1 2.2889(18) . 5_555 n
O5 La1 2.67(10) . 2_555 n
O5 La1 2.50(7) . 3_555 n
O5 La1 2.40(11) . 4_555 n
O5 SI 1.89(9) . 2_555 n
O5 O3 1.07(11) . 2_555 n
