#------------------------------------------------------------------------------
#$Date: 2021-05-10 11:08:55 +0300 (Mon, 10 May 2021) $
#$Revision: 265068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562454.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_1562454
loop_
_publ_author_name
'Miura, Akira'
'Nagao, Masanori'
'Takei, Takahiro'
'Watauchi, Satoshi'
'Tanaka, Isao'
'Kumada, Nobuhiro'
_publ_section_title
;
 Crystal structures of LaO1−xFxBiS2 (x~0.23, 0.46): Effect of F
 doping on distortion of Bi--S plane
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1016/j.jssc.2014.01.035
_journal_volume                  212
_journal_year                    2014
_chemical_formula_moiety         'Bi La F0.23 O0.77 S2'
_chemical_formula_sum            'Bi F0.23 La O0.77 S2'
_chemical_formula_weight         428.01
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.057(3)
_cell_length_b                   4.057(3)
_cell_length_c                   13.547(4)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     223.0(2)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r1'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r1'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(3)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2300
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.488
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360.46
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.030
_refine_diff_density_min         -3.170
_refine_ls_extinction_coef       0.0123(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_number_parameters     16
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0423P)²+1.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                179
_reflns_number_total             196
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            JSSC-2014-212-213.cif
_cod_data_source_block           1
_cod_original_cell_volume        223.0(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Bi La F0.23 O0.77 S2'
_cod_database_code               1562454
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,+Z
6 +Y,+X,+Z
7 +X,1/2-Y,+Z
8 1/2-Y,1/2-X,+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,-Z
14 -Y,-X,-Z
15 -X,1/2+Y,-Z
16 1/2+Y,1/2+X,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi(1) Bi 0.2500 0.2500 0.12549(8) 0.0154(6) Uani 1.00 8 d S . .
La(1) La -0.2500 -0.2500 0.40371(14) 0.0123(7) Uani 1.00 8 d S . .
S(1) S -0.2500 -0.2500 0.1204(7) 0.026(3) Uani 1.00 8 d S . .
S(2) S 0.2500 0.2500 0.3113(5) 0.0111(17) Uani 1.00 8 d S . .
O(1) O -0.2500 -0.7500 0.5000 0.006(4) Uani 0.77 8 d S . .
F(1) O -0.2500 -0.7500 0.5000 0.006(4) Uani 0.23 8 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.108 10.257
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
La La -0.287 2.452
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S(1) Bi(1) S(1) 89.967(9) yes . . 1_565
S(1) Bi(1) S(1) 89.967(9) yes . . 1_655
S(1) Bi(1) S(1) 177.2(4) yes . . 1_665
S(1) Bi(1) S(2) 91.38(19) yes . . .
S(1) Bi(1) S(1) 177.2(4) yes 1_565 . 1_655
S(1) Bi(1) S(1) 89.967(9) yes 1_565 . 1_665
S(1) Bi(1) S(2) 91.38(19) yes 1_565 . .
S(1) Bi(1) S(1) 89.967(9) yes 1_655 . 1_665
S(1) Bi(1) S(2) 91.38(19) yes 1_655 . .
S(1) Bi(1) S(2) 91.38(19) yes 1_665 . .
S(2) La(1) S(2) 80.79(9) yes 1_445 . 1_455
S(2) La(1) S(2) 80.79(9) yes 1_445 . 1_545
S(2) La(1) S(2) 132.8(2) yes 1_445 . .
S(2) La(1) O(5) 70.81(9) yes 1_445 . .
S(2) La(1) O(5) 139.59(5) yes 1_445 . 1_565
S(2) La(1) O(5) 70.81(9) yes 1_445 . 2_355
S(2) La(1) O(5) 139.59(5) yes 1_445 . 2_455
S(2) La(1) S(2) 132.8(2) yes 1_455 . 1_545
S(2) La(1) S(2) 80.79(9) yes 1_455 . .
S(2) La(1) O(5) 139.59(5) yes 1_455 . .
S(2) La(1) O(5) 70.81(9) yes 1_455 . 1_565
S(2) La(1) O(5) 70.81(9) yes 1_455 . 2_355
S(2) La(1) O(5) 139.59(5) yes 1_455 . 2_455
S(2) La(1) S(2) 80.79(9) yes 1_545 . .
S(2) La(1) O(5) 70.81(9) yes 1_545 . .
S(2) La(1) O(5) 139.59(5) yes 1_545 . 1_565
S(2) La(1) O(5) 139.59(5) yes 1_545 . 2_355
S(2) La(1) O(5) 70.81(9) yes 1_545 . 2_455
S(2) La(1) O(5) 139.59(5) yes . . .
S(2) La(1) O(5) 70.81(9) yes . . 1_565
S(2) La(1) O(5) 139.59(5) yes . . 2_355
S(2) La(1) O(5) 70.81(9) yes . . 2_455
O(5) La(1) O(5) 114.51(9) yes . . 1_565
O(5) La(1) O(5) 72.99(4) yes . . 2_355
O(5) La(1) O(5) 72.99(4) yes . . 2_455
O(5) La(1) O(5) 72.99(4) yes 1_565 . 2_355
O(5) La(1) O(5) 72.99(4) yes 1_565 . 2_455
O(5) La(1) O(5) 114.51(9) yes 2_355 . 2_455
Bi(1) S(1) Bi(1) 89.967(9) yes 1_445 . 1_455
Bi(1) S(1) Bi(1) 89.967(9) yes 1_445 . 1_545
Bi(1) S(1) Bi(1) 177.2(4) yes 1_445 . .
Bi(1) S(1) Bi(1) 177.2(4) yes 1_455 . 1_545
Bi(1) S(1) Bi(1) 89.967(9) yes 1_455 . .
Bi(1) S(1) Bi(1) 89.967(9) yes 1_545 . .
Bi(1) S(2) La(1) 113.58(12) yes . . .
Bi(1) S(2) La(1) 113.58(12) yes . . 1_565
Bi(1) S(2) La(1) 113.58(12) yes . . 1_655
Bi(1) S(2) La(1) 113.58(12) yes . . 1_665
La(1) S(2) La(1) 80.79(9) yes . . 1_565
La(1) S(2) La(1) 80.79(9) yes . . 1_655
La(1) S(2) La(1) 132.8(2) yes . . 1_665
La(1) S(2) La(1) 132.8(2) yes 1_565 . 1_655
La(1) S(2) La(1) 80.79(9) yes 1_565 . 1_665
La(1) S(2) La(1) 80.79(9) yes 1_655 . 1_665
La(1) O(5) La(1) 114.51(9) yes 1_545 . .
La(1) O(5) La(1) 107.01(4) yes 1_545 . 10_446
La(1) O(5) La(1) 107.01(4) yes 1_545 . 10_546
La(1) O(5) La(1) 107.01(4) yes . . 10_446
La(1) O(5) La(1) 107.01(4) yes . . 10_546
La(1) O(5) La(1) 114.51(9) yes 10_446 . 10_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Bi(1) S(1) 2.870(2) yes . .
Bi(1) S(1) 2.870(2) yes . 1_565
Bi(1) S(1) 2.870(2) yes . 1_655
Bi(1) S(1) 2.870(2) yes . 1_665
Bi(1) S(2) 2.517(6) yes . .
La(1) S(2) 3.130(3) yes . 1_445
La(1) S(2) 3.130(3) yes . 1_455
La(1) S(2) 3.130(3) yes . 1_545
La(1) S(2) 3.130(3) yes . .
La(1) O(5) 2.4117(16) yes . .
La(1) O(5) 2.4117(16) yes . 1_565
La(1) O(5) 2.4117(16) yes . 2_355
La(1) O(5) 2.4117(16) yes . 2_455
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Bi(1) S(1) 3.331(11) yes . 10_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S(1) Bi(1) S(1) Bi(1) 2.8(4) no . . 1_565 1_455
S(1) Bi(1) S(1) Bi(1) 91.38(19) no . . 1_565 1_465
S(1) Bi(1) S(1) Bi(1) 180.0 no . . 1_565 1_565
S(1) Bi(1) S(1) Bi(1) -91.38(19) no 1_565 . . 1_445
S(1) Bi(1) S(1) Bi(1) -2.8(4) no 1_565 . . 1_455
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_565 . . 1_545
S(1) Bi(1) S(1) Bi(1) -2.8(4) no . . 1_655 1_545
S(1) Bi(1) S(1) Bi(1) -91.38(19) no . . 1_655 1_645
S(1) Bi(1) S(1) Bi(1) 180.0 no . . 1_655 1_655
S(1) Bi(1) S(1) Bi(1) 91.38(19) no 1_655 . . 1_445
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_655 . . 1_455
S(1) Bi(1) S(1) Bi(1) 2.8(4) no 1_655 . . 1_545
S(1) Bi(1) S(2) La(1) 0.0 no . . . .
S(1) Bi(1) S(2) La(1) -90.0 no . . . 1_565
S(1) Bi(1) S(2) La(1) 90.0 no . . . 1_655
S(1) Bi(1) S(2) La(1) 180.0 no . . . 1_665
S(2) Bi(1) S(1) Bi(1) 0.0 no . . . 1_445
S(2) Bi(1) S(1) Bi(1) 88.62(19) no . . . 1_455
S(2) Bi(1) S(1) Bi(1) -88.62(19) no . . . 1_545
S(1) Bi(1) S(1) Bi(1) 2.8(4) no 1_565 . 1_665 1_565
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_565 . 1_665 1_655
S(1) Bi(1) S(1) Bi(1) 91.38(19) no 1_565 . 1_665 1_665
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_665 . 1_565 1_455
S(1) Bi(1) S(1) Bi(1) -91.38(19) no 1_665 . 1_565 1_465
S(1) Bi(1) S(1) Bi(1) -2.8(4) no 1_665 . 1_565 1_565
S(1) Bi(1) S(2) La(1) 90.0 no 1_565 . . .
S(1) Bi(1) S(2) La(1) 0.0 no 1_565 . . 1_565
S(1) Bi(1) S(2) La(1) 180.0 no 1_565 . . 1_655
S(1) Bi(1) S(2) La(1) -90.0 no 1_565 . . 1_665
S(2) Bi(1) S(1) Bi(1) -88.62(19) no . . 1_565 1_455
S(2) Bi(1) S(1) Bi(1) 0.0 no . . 1_565 1_465
S(2) Bi(1) S(1) Bi(1) 88.62(19) no . . 1_565 1_565
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_655 . 1_665 1_565
S(1) Bi(1) S(1) Bi(1) -2.8(4) no 1_655 . 1_665 1_655
S(1) Bi(1) S(1) Bi(1) -91.38(19) no 1_655 . 1_665 1_665
S(1) Bi(1) S(1) Bi(1) 180.0 no 1_665 . 1_655 1_545
S(1) Bi(1) S(1) Bi(1) 91.38(19) no 1_665 . 1_655 1_645
S(1) Bi(1) S(1) Bi(1) 2.8(4) no 1_665 . 1_655 1_655
S(1) Bi(1) S(2) La(1) -90.0 no 1_655 . . .
S(1) Bi(1) S(2) La(1) 180.0 no 1_655 . . 1_565
S(1) Bi(1) S(2) La(1) 0.0 no 1_655 . . 1_655
S(1) Bi(1) S(2) La(1) 90.0 no 1_655 . . 1_665
S(2) Bi(1) S(1) Bi(1) 88.62(19) no . . 1_655 1_545
S(2) Bi(1) S(1) Bi(1) 0.0 no . . 1_655 1_645
S(2) Bi(1) S(1) Bi(1) -88.62(19) no . . 1_655 1_655
S(1) Bi(1) S(2) La(1) 180.0 no 1_665 . . .
S(1) Bi(1) S(2) La(1) 90.0 no 1_665 . . 1_565
S(1) Bi(1) S(2) La(1) -90.0 no 1_665 . . 1_655
S(1) Bi(1) S(2) La(1) 0.0 no 1_665 . . 1_665
S(2) Bi(1) S(1) Bi(1) -88.62(19) no . . 1_665 1_565
S(2) Bi(1) S(1) Bi(1) 88.62(19) no . . 1_665 1_655
S(2) Bi(1) S(1) Bi(1) 0.0 no . . 1_665 1_665
S(2) La(1) S(2) Bi(1) -68.20(9) no 1_445 . 1_455 1_455
S(2) La(1) S(2) La(1) 43.60(19) no 1_445 . 1_455 1_455
S(2) La(1) S(2) La(1) 111.80(9) no 1_445 . 1_455 1_465
S(2) La(1) S(2) La(1) 180.0 no 1_445 . 1_455 1_565
S(2) La(1) S(2) Bi(1) 68.20(9) no 1_455 . 1_445 1_445
S(2) La(1) S(2) La(1) -111.80(9) no 1_455 . 1_445 1_445
S(2) La(1) S(2) La(1) -43.60(19) no 1_455 . 1_445 1_455
S(2) La(1) S(2) La(1) 180.0 no 1_455 . 1_445 1_545
S(2) La(1) S(2) Bi(1) 68.20(9) no 1_445 . 1_545 1_545
S(2) La(1) S(2) La(1) -43.60(19) no 1_445 . 1_545 1_545
S(2) La(1) S(2) La(1) -111.80(9) no 1_445 . 1_545 1_645
S(2) La(1) S(2) La(1) 180.0 no 1_445 . 1_545 1_655
S(2) La(1) S(2) Bi(1) -68.20(9) no 1_545 . 1_445 1_445
S(2) La(1) S(2) La(1) 111.80(9) no 1_545 . 1_445 1_445
S(2) La(1) S(2) La(1) 180.0 no 1_545 . 1_445 1_455
S(2) La(1) S(2) La(1) 43.60(19) no 1_545 . 1_445 1_545
S(2) La(1) S(2) Bi(1) 0.0 no 1_445 . . .
S(2) La(1) S(2) La(1) 111.80(9) no 1_445 . . 1_565
S(2) La(1) S(2) La(1) -111.80(9) no 1_445 . . 1_655
S(2) La(1) S(2) La(1) 180.0 no 1_445 . . 1_665
S(2) La(1) S(2) Bi(1) 0.0 no . . 1_445 1_445
S(2) La(1) S(2) La(1) 180.0 no . . 1_445 1_445
S(2) La(1) S(2) La(1) -111.80(9) no . . 1_445 1_455
S(2) La(1) S(2) La(1) 111.80(9) no . . 1_445 1_545
S(2) La(1) O(5) La(1) 43.33(8) no 1_445 . . 1_545
S(2) La(1) O(5) La(1) -75.08(8) no 1_445 . . 10_446
S(2) La(1) O(5) La(1) 161.74(8) no 1_445 . . 10_546
O(5) La(1) S(2) Bi(1) -140.97(4) no . . 1_445 1_445
O(5) La(1) S(2) La(1) 39.03(4) no . . 1_445 1_445
O(5) La(1) S(2) La(1) 107.23(12) no . . 1_445 1_455
O(5) La(1) S(2) La(1) -29.17(8) no . . 1_445 1_545
S(2) La(1) O(5) La(1) -91.25(18) no 1_445 . 1_565 1_565
S(2) La(1) O(5) La(1) 27.16(17) no 1_445 . 1_565 10_456
S(2) La(1) O(5) La(1) 150.34(20) no 1_445 . 1_565 10_556
O(5) La(1) S(2) Bi(1) 113.44(15) no 1_565 . 1_445 1_445
O(5) La(1) S(2) La(1) -66.56(15) no 1_565 . 1_445 1_445
O(5) La(1) S(2) La(1) 1.6(2) no 1_565 . 1_445 1_455
O(5) La(1) S(2) La(1) -134.76(8) no 1_565 . 1_445 1_545
S(2) La(1) O(5) La(1) -43.33(8) no 1_445 . 2_355 1_455
S(2) La(1) O(5) La(1) 75.08(8) no 1_445 . 2_355 10_446
S(2) La(1) O(5) La(1) -161.74(8) no 1_445 . 2_355 10_456
O(5) La(1) S(2) Bi(1) 140.97(4) no 2_355 . 1_445 1_445
O(5) La(1) S(2) La(1) -39.03(4) no 2_355 . 1_445 1_445
O(5) La(1) S(2) La(1) 29.17(8) no 2_355 . 1_445 1_455
O(5) La(1) S(2) La(1) -107.23(12) no 2_355 . 1_445 1_545
S(2) La(1) O(5) La(1) 91.25(18) no 1_445 . 2_455 1_655
S(2) La(1) O(5) La(1) -27.16(17) no 1_445 . 2_455 10_546
S(2) La(1) O(5) La(1) -150.34(20) no 1_445 . 2_455 10_556
O(5) La(1) S(2) Bi(1) -113.44(15) no 2_455 . 1_445 1_445
O(5) La(1) S(2) La(1) 66.56(15) no 2_455 . 1_445 1_445
O(5) La(1) S(2) La(1) 134.76(8) no 2_455 . 1_445 1_455
O(5) La(1) S(2) La(1) -1.6(2) no 2_455 . 1_445 1_545
S(2) La(1) S(2) Bi(1) 0.0 no 1_455 . 1_545 1_545
S(2) La(1) S(2) La(1) -111.80(9) no 1_455 . 1_545 1_545
S(2) La(1) S(2) La(1) 180.0 no 1_455 . 1_545 1_645
S(2) La(1) S(2) La(1) 111.80(9) no 1_455 . 1_545 1_655
S(2) La(1) S(2) Bi(1) 0.0 no 1_545 . 1_455 1_455
S(2) La(1) S(2) La(1) 111.80(9) no 1_545 . 1_455 1_455
S(2) La(1) S(2) La(1) 180.0 no 1_545 . 1_455 1_465
S(2) La(1) S(2) La(1) -111.80(9) no 1_545 . 1_455 1_565
S(2) La(1) S(2) Bi(1) -68.20(9) no 1_455 . . .
S(2) La(1) S(2) La(1) 43.60(19) no 1_455 . . 1_565
S(2) La(1) S(2) La(1) 180.0 no 1_455 . . 1_655
S(2) La(1) S(2) La(1) 111.80(9) no 1_455 . . 1_665
S(2) La(1) S(2) Bi(1) 68.20(9) no . . 1_455 1_455
S(2) La(1) S(2) La(1) 180.0 no . . 1_455 1_455
S(2) La(1) S(2) La(1) -111.80(9) no . . 1_455 1_465
S(2) La(1) S(2) La(1) -43.60(19) no . . 1_455 1_565
S(2) La(1) O(5) La(1) 91.25(18) no 1_455 . . 1_545
S(2) La(1) O(5) La(1) -27.16(17) no 1_455 . . 10_446
S(2) La(1) O(5) La(1) -150.34(20) no 1_455 . . 10_546
O(5) La(1) S(2) Bi(1) -113.44(15) no . . 1_455 1_455
O(5) La(1) S(2) La(1) -1.6(2) no . . 1_455 1_455
O(5) La(1) S(2) La(1) 66.56(15) no . . 1_455 1_465
O(5) La(1) S(2) La(1) 134.76(8) no . . 1_455 1_565
S(2) La(1) O(5) La(1) -43.33(8) no 1_455 . 1_565 1_565
S(2) La(1) O(5) La(1) 75.08(8) no 1_455 . 1_565 10_456
S(2) La(1) O(5) La(1) -161.74(8) no 1_455 . 1_565 10_556
O(5) La(1) S(2) Bi(1) 140.97(4) no 1_565 . 1_455 1_455
O(5) La(1) S(2) La(1) -107.23(12) no 1_565 . 1_455 1_455
O(5) La(1) S(2) La(1) -39.03(4) no 1_565 . 1_455 1_465
O(5) La(1) S(2) La(1) 29.17(8) no 1_565 . 1_455 1_565
S(2) La(1) O(5) La(1) 43.33(8) no 1_455 . 2_355 1_455
S(2) La(1) O(5) La(1) 161.74(8) no 1_455 . 2_355 10_446
S(2) La(1) O(5) La(1) -75.08(8) no 1_455 . 2_355 10_456
O(5) La(1) S(2) Bi(1) -140.97(4) no 2_355 . 1_455 1_455
O(5) La(1) S(2) La(1) -29.17(8) no 2_355 . 1_455 1_455
O(5) La(1) S(2) La(1) 39.03(4) no 2_355 . 1_455 1_465
O(5) La(1) S(2) La(1) 107.23(12) no 2_355 . 1_455 1_565
S(2) La(1) O(5) La(1) -91.25(18) no 1_455 . 2_455 1_655
S(2) La(1) O(5) La(1) 150.34(20) no 1_455 . 2_455 10_546
S(2) La(1) O(5) La(1) 27.16(17) no 1_455 . 2_455 10_556
O(5) La(1) S(2) Bi(1) 113.44(15) no 2_455 . 1_455 1_455
O(5) La(1) S(2) La(1) -134.76(8) no 2_455 . 1_455 1_455
O(5) La(1) S(2) La(1) -66.56(15) no 2_455 . 1_455 1_465
O(5) La(1) S(2) La(1) 1.6(2) no 2_455 . 1_455 1_565
S(2) La(1) S(2) Bi(1) 68.20(9) no 1_545 . . .
S(2) La(1) S(2) La(1) 180.0 no 1_545 . . 1_565
S(2) La(1) S(2) La(1) -43.60(19) no 1_545 . . 1_655
S(2) La(1) S(2) La(1) -111.80(9) no 1_545 . . 1_665
S(2) La(1) S(2) Bi(1) -68.20(9) no . . 1_545 1_545
S(2) La(1) S(2) La(1) 180.0 no . . 1_545 1_545
S(2) La(1) S(2) La(1) 111.80(9) no . . 1_545 1_645
S(2) La(1) S(2) La(1) 43.60(19) no . . 1_545 1_655
S(2) La(1) O(5) La(1) -43.33(8) no 1_545 . . 1_545
S(2) La(1) O(5) La(1) -161.74(8) no 1_545 . . 10_446
S(2) La(1) O(5) La(1) 75.08(8) no 1_545 . . 10_546
O(5) La(1) S(2) Bi(1) 140.97(4) no . . 1_545 1_545
O(5) La(1) S(2) La(1) 29.17(8) no . . 1_545 1_545
O(5) La(1) S(2) La(1) -39.03(4) no . . 1_545 1_645
O(5) La(1) S(2) La(1) -107.23(12) no . . 1_545 1_655
S(2) La(1) O(5) La(1) 91.25(18) no 1_545 . 1_565 1_565
S(2) La(1) O(5) La(1) -150.34(20) no 1_545 . 1_565 10_456
S(2) La(1) O(5) La(1) -27.16(17) no 1_545 . 1_565 10_556
O(5) La(1) S(2) Bi(1) -113.44(15) no 1_565 . 1_545 1_545
O(5) La(1) S(2) La(1) 134.76(8) no 1_565 . 1_545 1_545
O(5) La(1) S(2) La(1) 66.56(15) no 1_565 . 1_545 1_645
O(5) La(1) S(2) La(1) -1.6(2) no 1_565 . 1_545 1_655
S(2) La(1) O(5) La(1) -91.25(18) no 1_545 . 2_355 1_455
S(2) La(1) O(5) La(1) 27.16(17) no 1_545 . 2_355 10_446
S(2) La(1) O(5) La(1) 150.34(20) no 1_545 . 2_355 10_456
O(5) La(1) S(2) Bi(1) 113.44(15) no 2_355 . 1_545 1_545
O(5) La(1) S(2) La(1) 1.6(2) no 2_355 . 1_545 1_545
O(5) La(1) S(2) La(1) -66.56(15) no 2_355 . 1_545 1_645
O(5) La(1) S(2) La(1) -134.76(8) no 2_355 . 1_545 1_655
S(2) La(1) O(5) La(1) 43.33(8) no 1_545 . 2_455 1_655
S(2) La(1) O(5) La(1) -75.08(8) no 1_545 . 2_455 10_546
S(2) La(1) O(5) La(1) 161.74(8) no 1_545 . 2_455 10_556
O(5) La(1) S(2) Bi(1) -140.97(4) no 2_455 . 1_545 1_545
O(5) La(1) S(2) La(1) 107.23(12) no 2_455 . 1_545 1_545
O(5) La(1) S(2) La(1) 39.03(4) no 2_455 . 1_545 1_645
O(5) La(1) S(2) La(1) -29.17(8) no 2_455 . 1_545 1_655
S(2) La(1) O(5) La(1) -91.25(18) no . . . 1_545
S(2) La(1) O(5) La(1) 150.34(20) no . . . 10_446
S(2) La(1) O(5) La(1) 27.16(17) no . . . 10_546
O(5) La(1) S(2) Bi(1) 113.44(15) no . . . .
O(5) La(1) S(2) La(1) -134.76(8) no . . . 1_565
O(5) La(1) S(2) La(1) 1.6(2) no . . . 1_655
O(5) La(1) S(2) La(1) -66.56(15) no . . . 1_665
S(2) La(1) O(5) La(1) 43.33(8) no . . 1_565 1_565
S(2) La(1) O(5) La(1) 161.74(8) no . . 1_565 10_456
S(2) La(1) O(5) La(1) -75.08(8) no . . 1_565 10_556
O(5) La(1) S(2) Bi(1) -140.97(4) no 1_565 . . .
O(5) La(1) S(2) La(1) -29.17(8) no 1_565 . . 1_565
O(5) La(1) S(2) La(1) 107.23(12) no 1_565 . . 1_655
O(5) La(1) S(2) La(1) 39.03(4) no 1_565 . . 1_665
S(2) La(1) O(5) La(1) 91.25(18) no . . 2_355 1_455
S(2) La(1) O(5) La(1) -150.34(20) no . . 2_355 10_446
S(2) La(1) O(5) La(1) -27.16(17) no . . 2_355 10_456
O(5) La(1) S(2) Bi(1) -113.44(15) no 2_355 . . .
O(5) La(1) S(2) La(1) -1.6(2) no 2_355 . . 1_565
O(5) La(1) S(2) La(1) 134.76(8) no 2_355 . . 1_655
O(5) La(1) S(2) La(1) 66.56(15) no 2_355 . . 1_665
S(2) La(1) O(5) La(1) -43.33(8) no . . 2_455 1_655
S(2) La(1) O(5) La(1) -161.74(8) no . . 2_455 10_546
S(2) La(1) O(5) La(1) 75.08(8) no . . 2_455 10_556
O(5) La(1) S(2) Bi(1) 140.97(4) no 2_455 . . .
O(5) La(1) S(2) La(1) -107.23(12) no 2_455 . . 1_565
O(5) La(1) S(2) La(1) 29.17(8) no 2_455 . . 1_655
O(5) La(1) S(2) La(1) -39.03(4) no 2_455 . . 1_665
O(5) La(1) O(5) La(1) 180.0 no . . 1_565 1_565
O(5) La(1) O(5) La(1) -61.59(3) no . . 1_565 10_456
O(5) La(1) O(5) La(1) 61.59(3) no . . 1_565 10_556
O(5) La(1) O(5) La(1) 180.0 no 1_565 . . 1_545
O(5) La(1) O(5) La(1) 61.59(3) no 1_565 . . 10_446
O(5) La(1) O(5) La(1) -61.59(3) no 1_565 . . 10_546
O(5) La(1) O(5) La(1) -118.41(3) no . . 2_355 1_455
O(5) La(1) O(5) La(1) 0.0 no . . 2_355 10_446
O(5) La(1) O(5) La(1) 123.18(6) no . . 2_355 10_456
O(5) La(1) O(5) La(1) 118.41(3) no 2_355 . . 1_545
O(5) La(1) O(5) La(1) 0.0 no 2_355 . . 10_446
O(5) La(1) O(5) La(1) -123.18(6) no 2_355 . . 10_546
O(5) La(1) O(5) La(1) 118.41(3) no . . 2_455 1_655
O(5) La(1) O(5) La(1) 0.0 no . . 2_455 10_546
O(5) La(1) O(5) La(1) -123.18(6) no . . 2_455 10_556
O(5) La(1) O(5) La(1) -118.41(3) no 2_455 . . 1_545
O(5) La(1) O(5) La(1) 123.18(6) no 2_455 . . 10_446
O(5) La(1) O(5) La(1) 0.0 no 2_455 . . 10_546
O(5) La(1) O(5) La(1) 118.41(3) no 1_565 . 2_355 1_455
O(5) La(1) O(5) La(1) -123.18(6) no 1_565 . 2_355 10_446
O(5) La(1) O(5) La(1) 0.0 no 1_565 . 2_355 10_456
O(5) La(1) O(5) La(1) -118.41(3) no 2_355 . 1_565 1_565
O(5) La(1) O(5) La(1) 0.0 no 2_355 . 1_565 10_456
O(5) La(1) O(5) La(1) 123.18(6) no 2_355 . 1_565 10_556
O(5) La(1) O(5) La(1) -118.41(3) no 1_565 . 2_455 1_655
O(5) La(1) O(5) La(1) 123.18(6) no 1_565 . 2_455 10_546
O(5) La(1) O(5) La(1) 0.0 no 1_565 . 2_455 10_556
O(5) La(1) O(5) La(1) 118.41(3) no 2_455 . 1_565 1_565
O(5) La(1) O(5) La(1) -123.18(6) no 2_455 . 1_565 10_456
O(5) La(1) O(5) La(1) 0.0 no 2_455 . 1_565 10_556
O(5) La(1) O(5) La(1) 180.0 no 2_355 . 2_455 1_655
O(5) La(1) O(5) La(1) 61.59(3) no 2_355 . 2_455 10_546
O(5) La(1) O(5) La(1) -61.59(3) no 2_355 . 2_455 10_556
O(5) La(1) O(5) La(1) 180.0 no 2_455 . 2_355 1_455
O(5) La(1) O(5) La(1) -61.59(3) no 2_455 . 2_355 10_446
O(5) La(1) O(5) La(1) 61.59(3) no 2_455 . 2_355 10_456
