#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/87/2008761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008761
loop_
_publ_author_name
'Monconduit, Laure'
'Belin, Claude'
_publ_section_title
;
 Lithium barium arsenide, Li₄Ba₃As₄, containing isolated As³⁻
 and As₂⁴⁻ anions
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1200
_journal_paper_doi               10.1107/S0108270199006927
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Li4 Ba3 As4'
_chemical_formula_moiety         'As4 Ba3 Li4'
_chemical_formula_sum            'As4 Ba3 Li4'
_chemical_formula_weight         739.46
_chemical_name_systematic
;
 trilithium tetrabarium tetraarsenide
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7034(10)
_cell_length_b                   7.1735(13)
_cell_length_c                   15.643(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      10.48
_cell_volume                     527.79(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.493
_diffrn_measured_fraction_theta_max 0.493
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--(1/3)θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            463
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.43
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Sheldrick, 1976)'
_exptl_crystal_colour            'silver/light grey'
_exptl_crystal_density_diffrn    4.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.651
_refine_diff_density_min         -1.776
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0669P)²+15.1135P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                430
_reflns_number_total             463
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            br1246.cif
_cod_data_source_block           br1246
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0669P)^2^+15.1135P] where P = (Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0669P)^2^+15.1135P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        527.78(16)
_cod_database_code               2008761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0 0 0 0.0081(3) Uani d S 1 . . Ba
Ba2 0 0.5 0.13150(4) 0.0094(3) Uani d S 1 . . Ba
As1 0.5 -0.32666(17) 0 0.0073(3) Uani d S 1 . . As
As2 0 0 0.21219(7) 0.0082(3) Uani d S 1 . . As
Li 0.5 -0.199(3) -0.1789(11) 0.019(3) Uani d S 1 . . Li
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
As2 Ba1 As2 . 9 180.0 no
As2 Ba1 As1 . 9_655 90.0 no
As2 Ba1 As1 9 9_655 90.0 no
As2 Ba1 As1 . 1_455 90.0 no
As2 Ba1 As1 9 1_455 90.0 no
As1 Ba1 As1 9_655 1_455 180.0 no
As2 Ba1 As1 . . 90.0 no
As2 Ba1 As1 9 . 90.0 no
As1 Ba1 As1 9_655 . 89.80(3) no
As1 Ba1 As1 1_455 . 90.20(3) no
As2 Ba1 As1 . 9 90.0 no
As2 Ba1 As1 9 9 90.0 no
As1 Ba1 As1 9_655 9 90.20(3) no
As1 Ba1 As1 1_455 9 89.80(3) no
As1 Ba1 As1 . 9 180.0 no
As2 Ba1 Li . 9_655 44.5(2) no
As2 Ba1 Li 9 9_655 135.5(2) no
As1 Ba1 Li 9_655 9_655 47.0(3) no
As1 Ba1 Li 1_455 9_655 133.0(3) no
As1 Ba1 Li . 9_655 80.3(2) no
As1 Ba1 Li 9 9_655 99.7(2) no
As2 Ba1 Li . 1_455 135.5(2) no
As2 Ba1 Li 9 1_455 44.5(2) no
As1 Ba1 Li 9_655 1_455 133.0(3) no
As1 Ba1 Li 1_455 1_455 47.0(3) no
As1 Ba1 Li . 1_455 99.7(2) no
As1 Ba1 Li 9 1_455 80.3(2) no
Li Ba1 Li 9_655 1_455 180.0 no
As2 Ba1 Li . 3_655 44.5(2) no
As2 Ba1 Li 9 3_655 135.5(2) no
As1 Ba1 Li 9_655 3_655 80.3(2) no
As1 Ba1 Li 1_455 3_655 99.7(2) no
As1 Ba1 Li . 3_655 47.0(3) no
As1 Ba1 Li 9 3_655 133.0(3) no
Li Ba1 Li 9_655 3_655 42.7(6) no
Li Ba1 Li 1_455 3_655 137.3(6) no
As2 Ba1 Li . 9 44.5(2) no
As2 Ba1 Li 9 9 135.5(2) no
As1 Ba1 Li 9_655 9 99.7(2) no
As1 Ba1 Li 1_455 9 80.3(2) no
As1 Ba1 Li . 9 133.0(3) no
As1 Ba1 Li 9 9 47.0(3) no
Li Ba1 Li 9_655 9 73.6(3) no
Li Ba1 Li 1_455 9 106.4(3) no
Li Ba1 Li 3_655 9 89.0(5) no
As2 Ba1 Li . 11_455 135.5(2) no
As2 Ba1 Li 9 11_455 44.5(2) no
As1 Ba1 Li 9_655 11_455 99.7(2) no
As1 Ba1 Li 1_455 11_455 80.3(2) no
As1 Ba1 Li . 11_455 132.9(3) no
As1 Ba1 Li 9 11_455 47.1(3) no
Li Ba1 Li 9_655 11_455 137.3(6) no
Li Ba1 Li 1_455 11_455 42.7(6) no
Li Ba1 Li 3_655 11_455 180.0 no
Li Ba1 Li 9 11_455 91.0(5) no
As2 Ba1 Li . 3 44.5(2) no
As2 Ba1 Li 9 3 135.5(2) no
As1 Ba1 Li 9_655 3 133.0(3) no
As1 Ba1 Li 1_455 3 47.0(3) no
As1 Ba1 Li . 3 99.7(2) no
As1 Ba1 Li 9 3 80.3(2) no
Li Ba1 Li 9_655 3 89.0(5) no
Li Ba1 Li 1_455 3 91.0(5) no
Li Ba1 Li 3_655 3 73.6(3) no
Li Ba1 Li 9 3 42.7(6) no
Li Ba1 Li 11_455 3 106.4(3) no
Li Ba2 Li 3_665 9 153.9(6) no
Li Ba2 Li 3_665 3_565 91.7(5) no
Li Ba2 Li 9 3_565 82.4(5) no
Li Ba2 Li 3_665 9_655 82.4(5) no
Li Ba2 Li 9 9_655 91.7(5) no
Li Ba2 Li 3_565 9_655 153.9(6) no
Li Ba2 Li 3_665 15_455 60.7(4) no
Li Ba2 Li 9 15_455 94.7(2) no
Li Ba2 Li 3_565 15_455 60.7(4) no
Li Ba2 Li 9_655 15_455 94.7(2) no
Li Ba2 Li 3_665 5_455 94.7(2) no
Li Ba2 Li 9 5_455 60.7(4) no
Li Ba2 Li 3_565 5_455 94.7(2) no
Li Ba2 Li 9_655 5_455 60.7(4) no
Li Ba2 Li 15_455 5_455 51.4(7) no
Li Ba2 As1 3_665 9 152.1(3) no
Li Ba2 As1 9 9 52.6(3) no
Li Ba2 As1 3_565 9 83.1(3) no
Li Ba2 As1 9_655 9 113.4(3) no
Li Ba2 As1 15_455 9 135.36(3) no
Li Ba2 As1 5_455 9 113.0(2) no
Li Ba2 As1 3_665 1_465 113.4(3) no
Li Ba2 As1 9 1_465 83.1(3) no
Li Ba2 As1 3_565 1_465 52.6(3) no
Li Ba2 As1 9_655 1_465 152.1(3) no
Li Ba2 As1 15_455 1_465 113.0(2) no
Li Ba2 As1 5_455 1_465 135.36(3) no
As1 Ba2 As1 9 1_465 43.40(4) no
Li Ba2 As1 3_665 1_565 52.6(3) no
Li Ba2 As1 9 1_565 152.1(3) no
Li Ba2 As1 3_565 1_565 113.4(3) no
Li Ba2 As1 9_655 1_565 83.1(3) no
Li Ba2 As1 15_455 1_565 113.0(2) no
Li Ba2 As1 5_455 1_565 135.36(3) no
As1 Ba2 As1 9 1_565 104.57(2) no
As1 Ba2 As1 1_465 1_565 88.75(2) no
Li Ba2 As1 3_665 9_655 83.1(3) no
Li Ba2 As1 9 9_655 113.4(3) no
Li Ba2 As1 3_565 9_655 152.1(3) no
Li Ba2 As1 9_655 9_655 52.6(3) no
Li Ba2 As1 15_455 9_655 135.36(3) no
Li Ba2 As1 5_455 9_655 113.0(2) no
As1 Ba2 As1 9 9_655 88.75(2) no
As1 Ba2 As1 1_465 9_655 104.57(2) no
As1 Ba2 As1 1_565 9_655 43.40(4) no
Li Ba2 As2 3_665 13 48.7(3) no
Li Ba2 As2 9 13 109.5(3) no
Li Ba2 As2 3_565 13 109.5(3) no
Li Ba2 As2 9_655 13 48.7(3) no
Li Ba2 As2 15_455 13 49.50(14) no
Li Ba2 As2 5_455 13 49.50(14) no
As1 Ba2 As2 9 13 157.77(2) no
As1 Ba2 As2 1_465 13 157.77(2) no
As1 Ba2 As2 1_565 13 87.484(19) no
As1 Ba2 As2 9_655 13 87.484(19) no
Li Ba2 As2 3_665 13_455 109.5(3) no
Li Ba2 As2 9 13_455 48.7(3) no
Li Ba2 As2 3_565 13_455 48.7(3) no
Li Ba2 As2 9_655 13_455 109.5(3) no
Li Ba2 As2 15_455 13_455 49.50(14) no
Li Ba2 As2 5_455 13_455 49.50(14) no
As1 Ba2 As2 9 13_455 87.484(19) no
As1 Ba2 As2 1_465 13_455 87.484(19) no
As1 Ba2 As2 1_565 13_455 157.77(2) no
As1 Ba2 As2 9_655 13_455 157.77(2) no
As2 Ba2 As2 13 13_455 87.77(3) no
As1 As1 Li 9_645 3_655 108.1(4) no
As1 As1 Li 9_645 . 108.1(4) no
Li As1 Li 3_655 . 143.8(8) no
As1 As1 Ba1 9_645 1_655 134.898(17) no
Li As1 Ba1 3_655 1_655 77.3(3) no
Li As1 Ba1 . 1_655 77.3(3) no
As1 As1 Ba1 9_645 . 134.898(17) no
Li As1 Ba1 3_655 . 77.3(3) no
Li As1 Ba1 . . 77.3(3) no
Ba1 As1 Ba1 1_655 . 90.20(3) no
As1 As1 Ba2 9_645 9 68.30(2) no
Li As1 Ba2 3_655 9 134.14(9) no
Li As1 Ba2 . 9 62.2(2) no
Ba1 As1 Ba2 1_655 9 139.15(2) no
Ba1 As1 Ba2 . 9 76.444(13) no
As1 As1 Ba2 9_645 1_645 68.30(2) no
Li As1 Ba2 3_655 1_645 62.2(2) no
Li As1 Ba2 . 1_645 134.14(9) no
Ba1 As1 Ba2 1_655 1_645 76.444(13) no
Ba1 As1 Ba2 . 1_645 139.15(2) no
Ba2 As1 Ba2 9 1_645 136.60(4) no
As1 As1 Ba2 9_645 1_545 68.30(2) no
Li As1 Ba2 3_655 1_545 62.2(2) no
Li As1 Ba2 . 1_545 134.14(9) no
Ba1 As1 Ba2 1_655 1_545 139.15(2) no
Ba1 As1 Ba2 . 1_545 76.444(13) no
Ba2 As1 Ba2 9 1_545 75.43(2) no
Ba2 As1 Ba2 1_645 1_545 88.75(2) no
As1 As1 Ba2 9_645 9_655 68.30(2) no
Li As1 Ba2 3_655 9_655 134.14(9) no
Li As1 Ba2 . 9_655 62.2(2) no
Ba1 As1 Ba2 1_655 9_655 76.444(13) no
Ba1 As1 Ba2 . 9_655 139.15(2) no
Ba2 As1 Ba2 9 9_655 88.75(2) no
Ba2 As1 Ba2 1_645 9_655 75.43(2) no
Ba2 As1 Ba2 1_545 9_655 136.60(4) no
Li As2 Li 5_455 15_445 103.4(8) no
Li As2 Li 5_455 3 121.0(3) no
Li As2 Li 15_445 3 73.4(4) no
Li As2 Li 5_455 9_655 73.4(4) no
Li As2 Li 15_445 9_655 121.0(3) no
Li As2 Li 3 9_655 158.5(7) no
Li As2 Li 5_455 9 73.4(4) no
Li As2 Li 15_445 9 121.0(3) no
Li As2 Li 3 9 61.3(7) no
Li As2 Li 9_655 9 114.3(7) no
Li As2 Li 5_455 3_655 121.0(3) no
Li As2 Li 15_445 3_655 73.4(4) no
Li As2 Li 3 3_655 114.3(7) no
Li As2 Li 9_655 3_655 61.3(7) no
Li As2 Li 9 3_655 158.5(7) no
Li As2 Ba1 5_455 . 128.3(4) no
Li As2 Ba1 15_445 . 128.3(4) no
Li As2 Ba1 3 . 79.3(3) no
Li As2 Ba1 9_655 . 79.3(3) no
Li As2 Ba1 9 . 79.3(3) no
Li As2 Ba1 3_655 . 79.3(3) no
Li As2 Ba2 5_455 13 63.5(3) no
Li As2 Ba2 15_445 13 63.5(3) no
Li As2 Ba2 3 13 135.8(3) no
Li As2 Ba2 9_655 13 63.4(4) no
Li As2 Ba2 9 13 135.8(3) no
Li As2 Ba2 3_655 13 63.4(4) no
Ba1 As2 Ba2 . 13 136.116(17) no
Li As2 Ba2 5_455 13_455 63.5(3) no
Li As2 Ba2 15_445 13_455 63.5(3) no
Li As2 Ba2 3 13_455 63.4(4) no
Li As2 Ba2 9_655 13_455 135.8(3) no
Li As2 Ba2 9 13_455 63.4(4) no
Li As2 Ba2 3_655 13_455 135.8(3) no
Ba1 As2 Ba2 . 13_455 136.116(17) no
Ba2 As2 Ba2 13 13_455 87.77(3) no
Li As2 Ba2 5_455 1_545 161.1(4) no
Li As2 Ba2 15_445 1_545 57.7(4) no
Li As2 Ba2 3 1_545 57.1(4) no
Li As2 Ba2 9_655 1_545 114.8(4) no
Li As2 Ba2 9 1_545 114.8(4) no
Li As2 Ba2 3_655 1_545 57.1(4) no
Ba1 As2 Ba2 . 1_545 70.61(2) no
Ba2 As2 Ba2 13 1_545 103.842(13) no
Ba2 As2 Ba2 13_455 1_545 103.842(13) no
Li As2 Ba2 5_455 . 57.7(4) no
Li As2 Ba2 15_445 . 161.1(4) no
Li As2 Ba2 3 . 114.8(4) no
Li As2 Ba2 9_655 . 57.1(4) no
Li As2 Ba2 9 . 57.1(4) no
Li As2 Ba2 3_655 . 114.8(4) no
Ba1 As2 Ba2 . . 70.61(2) no
Ba2 As2 Ba2 13 . 103.842(13) no
Ba2 As2 Ba2 13_455 . 103.842(13) no
Ba2 As2 Ba2 1_545 . 141.23(4) no
As2 Li As2 5_544 9_655 106.6(4) no
As2 Li As2 5_544 9 106.6(4) no
As2 Li As2 9_655 9 114.3(7) no
As2 Li Li 5_544 11 141.7(4) no
As2 Li Li 9_655 11 59.3(4) no
As2 Li Li 9 11 59.3(4) no
As2 Li As1 5_544 . 110.2(7) no
As2 Li As1 9_655 . 109.6(4) no
As2 Li As1 9 . 109.6(4) no
Li Li As1 11 . 108.1(4) no
As2 Li Ba2 5_544 9 67.8(4) no
As2 Li Ba2 9_655 9 168.7(6) no
As2 Li Ba2 9 9 77.02(10) no
Li Li Ba2 11 9 131.2(3) no
As1 Li Ba2 . 9 65.2(4) no
As2 Li Ba2 5_544 9_655 67.8(4) no
As2 Li Ba2 9_655 9_655 77.02(10) no
As2 Li Ba2 9 9_655 168.7(6) no
Li Li Ba2 11 9_655 131.2(3) no
As1 Li Ba2 . 9_655 65.2(4) no
Ba2 Li Ba2 9 9_655 91.7(5) no
As2 Li Ba2 5_544 5_544 77.4(4) no
As2 Li Ba2 9_655 5_544 67.1(4) no
As2 Li Ba2 9 5_544 67.1(4) no
Li Li Ba2 11 5_544 64.3(3) no
As1 Li Ba2 . 5_544 172.4(7) no
Ba2 Li Ba2 9 5_544 119.3(4) no
Ba2 Li Ba2 9_655 5_544 119.3(4) no
As2 Li Li 5_544 13_544 54.0(5) no
As2 Li Li 9_655 13_544 125.6(9) no
As2 Li Li 9 13_544 52.6(3) no
Li Li Li 11 13_544 102.7(7) no
As1 Li Li . 13_544 124.7(7) no
Ba2 Li Li 9 13_544 59.9(4) no
Ba2 Li Li 9_655 13_544 121.0(9) no
Ba2 Li Li 5_544 13_544 59.4(6) no
As2 Li Li 5_544 13_644 54.0(5) no
As2 Li Li 9_655 13_644 52.6(3) no
As2 Li Li 9 13_644 125.6(9) no
Li Li Li 11 13_644 102.7(7) no
As1 Li Li . 13_644 124.7(7) no
Ba2 Li Li 9 13_644 121.0(9) no
Ba2 Li Li 9_655 13_644 59.9(4) no
Ba2 Li Li 5_544 13_644 59.4(6) no
Li Li Li 13_544 13_644 90.2(8) no
As2 Li Ba1 5_544 1_655 136.7(4) no
As2 Li Ba1 9_655 1_655 56.2(2) no
As2 Li Ba1 9 1_655 116.8(5) no
Li Li Ba1 11 1_655 68.7(3) no
As1 Li Ba1 . 1_655 55.6(2) no
Ba2 Li Ba1 9 1_655 120.6(5) no
Ba2 Li Ba1 9_655 1_655 69.4(2) no
Ba2 Li Ba1 5_544 1_655 119.0(5) no
Li Li Ba1 13_544 1_655 169.4(8) no
Li Li Ba1 13_644 1_655 97.7(3) no
As2 Li Ba1 5_544 . 136.7(4) no
As2 Li Ba1 9_655 . 116.8(5) no
As2 Li Ba1 9 . 56.2(2) no
Li Li Ba1 11 . 68.7(3) no
As1 Li Ba1 . . 55.6(2) no
Ba2 Li Ba1 9 . 69.4(2) no
Ba2 Li Ba1 9_655 . 120.6(5) no
Ba2 Li Ba1 5_544 . 119.0(5) no
Li Li Ba1 13_544 . 97.7(3) no
Li Li Ba1 13_644 . 169.4(8) no
Ba1 Li Ba1 1_655 . 73.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 As2 . 3.3191(13) yes
Ba1 As2 9 3.3191(13) yes
Ba1 As1 9_655 3.3199(10) yes
Ba1 As1 1_455 3.3199(10) yes
Ba1 As1 . 3.3199(10) yes
Ba1 As1 9 3.3199(10) yes
Ba1 Li 9_655 3.924(13) no
Ba1 Li 1_455 3.924(13) no
Ba1 Li 3_655 3.924(13) no
Ba1 Li 9 3.924(13) no
Ba1 Li 11_455 3.924(13) no
Ba1 Li 3 3.924(13) no
Ba2 Li 3_665 3.277(15) yes
Ba2 Li 9 3.277(15) yes
Ba2 Li 3_565 3.277(15) yes
Ba2 Li 9_655 3.277(15) yes
Ba2 Li 15_455 3.292(19) yes
Ba2 Li 5_455 3.292(19) yes
Ba2 As1 9 3.3627(7) yes
Ba2 As1 1_465 3.3627(7) yes
Ba2 As1 1_565 3.3627(7) yes
Ba2 As1 9_655 3.3627(7) yes
Ba2 As2 13 3.3925(10) yes
Ba2 As2 13_455 3.3925(10) yes
As1 As1 9_645 2.487(2) yes
As1 Li 3_655 2.944(19) yes
As1 Li . 2.944(19) yes
As1 Ba1 1_655 3.3199(10) no
As1 Ba2 9 3.3627(7) no
As1 Ba2 1_645 3.3627(7) no
As1 Ba2 1_545 3.3627(7) no
As1 Ba2 9_655 3.3627(7) no
As2 Li 5_455 2.751(18) yes
As2 Li 15_445 2.751(18) yes
As2 Li 3 2.800(12) yes
As2 Li 9_655 2.800(12) yes
As2 Li 9 2.800(12) yes
As2 Li 3_655 2.800(12) yes
As2 Ba2 13 3.3925(10) no
As2 Ba2 13_455 3.3925(10) no
As2 Ba2 1_545 3.8023(8) no
Li As2 5_544 2.751(18) no
Li As2 9_655 2.800(12) no
Li As2 9 2.800(12) no
Li Li 11 2.86(4) no
Li Ba2 9 3.277(15) yes
Li Ba2 9_655 3.277(15) yes
Li Ba2 5_544 3.292(19) yes
Li Li 13_544 3.32(2) no
Li Li 13_644 3.32(2) no
Li Ba1 1_655 3.924(13) no
