#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323086.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_4323086
loop_
_publ_author_name
'Robert Lam'
'Arthur Mar'
_publ_section_title
;
 Ternary Arsenide Ba0.8Hf12As17.7, a Variant of the Cr12P7 Structure Type
 with Inserted Arsenic Ribbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5364
_journal_page_last               5368
_journal_paper_doi               10.1021/ic980545i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'As17.7 Ba0.8 Hf12'
_chemical_formula_weight         3577.85
_chemical_name_common            'barium hafnium arsenide'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.9969(11)
_cell_length_b                   14.9969(11)
_cell_length_c                   3.5526(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      9.2
_cell_volume                     691.96(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       'theta-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7115
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    67.059
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   'face-indexed Gaussian-type'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         5.581
_refine_diff_density_min         -5.361
_refine_diff_density_rms         1.221
_refine_ls_extinction_coef       0.00131(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         0.0980
_reflns_number_observed          654
_reflns_number_total             1148
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980545i.cif
_cod_data_source_block           Ba0.8Hf12As17.7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] 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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba Ba 0.0000 0.0000 0.1368(33) 0.033(6) Uani 0.209(6) d SP .
Hf1 Hf 0.35495(7) 0.11892(7) 0.2500 0.0042(2) Uani 1 d S .
Hf2 Hf 0.61802(8) 0.17720(8) 0.2500 0.0042(2) Uani 1 d S .
As1 As 0.0142(3) 0.4500(3) 0.2500 0.0063(13) Uani 0.563(10) d SP .
As2 As 0.0718(2) 0.2384(2) 0.2500 0.0053(5) Uani 1 d S .
As3 As 0.2850(2) 0.5099(2) 0.2500 0.0027(4) Uani 1 d S .
As4 As 0.3422(5) 0.2965(5) 0.2500 0.007(2) Uani 0.392(10) d SP .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba Ba Ba 180.000(3) 10_556 7 ?
Ba Ba Ba 0.000(2) 10_556 4 ?
Ba Ba Ba 180.0 7 4 ?
Ba Ba Ba 180.000(1) 10_556 4_554 ?
Ba Ba Ba 0.0 7 4_554 ?
Ba Ba Ba 180.000(2) 4 4_554 ?
Ba Ba Ba 0.000(3) 10_556 7_556 ?
Ba Ba Ba 180.000(1) 7 7_556 ?
Ba Ba Ba 0.000(2) 4 7_556 ?
Ba Ba Ba 180.0 4_554 7_556 ?
Ba Ba Ba 180.000(3) 10_556 10 ?
Ba Ba Ba 0.000(1) 7 10 ?
Ba Ba Ba 180.000(1) 4 10 ?
Ba Ba Ba 0.0 4_554 10 ?
Ba Ba Ba 180.000(2) 7_556 10 ?
Ba Ba As2 82.8(2) 10_556 . ?
Ba Ba As2 97.2(2) 7 . ?
Ba Ba As2 82.8(2) 4 . ?
Ba Ba As2 97.2(2) 4_554 . ?
Ba Ba As2 82.8(2) 7_556 . ?
Ba Ba As2 97.2(2) 10 . ?
Ba Ba As2 82.8(2) 10_556 2 ?
Ba Ba As2 97.2(2) 7 2 ?
Ba Ba As2 82.8(2) 4 2 ?
Ba Ba As2 97.2(2) 4_554 2 ?
Ba Ba As2 82.8(2) 7_556 2 ?
Ba Ba As2 97.2(2) 10 2 ?
As2 Ba As2 118.45(9) . 2 ?
Ba Ba As2 82.8(2) 10_556 3 ?
Ba Ba As2 97.2(2) 7 3 ?
Ba Ba As2 82.8(2) 4 3 ?
Ba Ba As2 97.2(2) 4_554 3 ?
Ba Ba As2 82.8(2) 7_556 3 ?
Ba Ba As2 97.2(2) 10 3 ?
As2 Ba As2 118.45(9) . 3 ?
As2 Ba As2 118.45(9) 2 3 ?
Ba Ba As2 113.4(2) 10_556 7 ?
Ba Ba As2 66.6(2) 7 7 ?
Ba Ba As2 113.4(2) 4 7 ?
Ba Ba As2 66.6(2) 4_554 7 ?
Ba Ba As2 113.4(2) 7_556 7 ?
Ba Ba As2 66.6(2) 10 7 ?
As2 Ba As2 163.8(4) . 7 ?
As2 Ba As2 66.08(4) 2 7 ?
As2 Ba As2 66.08(4) 3 7 ?
Ba Ba As2 113.4(2) 10_556 8 ?
Ba Ba As2 66.6(2) 7 8 ?
Ba Ba As2 113.4(2) 4 8 ?
Ba Ba As2 66.6(2) 4_554 8 ?
Ba Ba As2 113.4(2) 7_556 8 ?
Ba Ba As2 66.6(2) 10 8 ?
As2 Ba As2 66.08(4) . 8 ?
As2 Ba As2 163.8(4) 2 8 ?
As2 Ba As2 66.08(4) 3 8 ?
As2 Ba As2 105.3(2) 7 8 ?
Ba Ba As2 113.4(2) 10_556 9 ?
Ba Ba As2 66.6(2) 7 9 ?
Ba Ba As2 113.4(2) 4 9 ?
Ba Ba As2 66.6(2) 4_554 9 ?
Ba Ba As2 113.4(2) 7_556 9 ?
Ba Ba As2 66.6(2) 10 9 ?
As2 Ba As2 66.08(4) . 9 ?
As2 Ba As2 66.08(4) 2 9 ?
As2 Ba As2 163.8(4) 3 9 ?
As2 Ba As2 105.3(2) 7 9 ?
As2 Ba As2 105.3(2) 8 9 ?
As3 Hf1 As3 81.61(7) 8_556 8 ?
As3 Hf1 As4 83.53(12) 8_556 . ?
As3 Hf1 As4 83.53(12) 8 . ?
As3 Hf1 As4 136.77(14) 8_556 8 ?
As3 Hf1 As4 84.29(12) 8 8 ?
As4 Hf1 As4 135.0(2) . 8 ?
As3 Hf1 As4 84.29(12) 8_556 8_556 ?
As3 Hf1 As4 136.77(14) 8 8_556 ?
As4 Hf1 As4 135.0(2) . 8_556 ?
As4 Hf1 As4 78.6(2) 8 8_556 ?
As3 Hf1 As1 82.46(9) 8_556 3 ?
As3 Hf1 As1 82.46(9) 8 3 ?
As4 Hf1 As1 161.5(2) . 3 ?
As4 Hf1 As1 55.20(14) 8 3 ?
As4 Hf1 As1 55.20(14) 8_556 3 ?
As3 Hf1 As2 136.02(8) 8_556 8 ?
As3 Hf1 As2 84.11(6) 8 8 ?
As4 Hf1 As2 53.57(9) . 8 ?
As4 Hf1 As2 82.18(12) 8 8 ?
As4 Hf1 As2 131.39(14) 8_556 8 ?
As1 Hf1 As2 136.26(5) 3 8 ?
As3 Hf1 As2 84.11(6) 8_556 8_556 ?
As3 Hf1 As2 136.02(8) 8 8_556 ?
As4 Hf1 As2 53.57(9) . 8_556 ?
As4 Hf1 As2 131.39(14) 8 8_556 ?
As4 Hf1 As2 82.18(12) 8_556 8_556 ?
As1 Hf1 As2 136.26(5) 3 8_556 ?
As2 Hf1 As2 77.97(7) 8 8_556 ?
As3 Hf1 As2 135.83(5) 8_556 3 ?
As3 Hf1 As2 135.83(5) 8 3 ?
As4 Hf1 As2 117.20(15) . 3 ?
As4 Hf1 As2 52.97(12) 8 3 ?
As4 Hf1 As2 52.97(12) 8_556 3 ?
As1 Hf1 As2 81.34(11) 3 3 ?
As2 Hf1 As2 79.95(9) 8 3 ?
As2 Hf1 As2 79.95(9) 8_556 3 ?
As3 Hf1 Hf1 49.19(4) 8_556 1_556 ?
As3 Hf1 Hf1 130.81(4) 8 1_556 ?
As4 Hf1 Hf1 90.0 . 1_556 ?
As4 Hf1 Hf1 129.32(8) 8 1_556 ?
As4 Hf1 Hf1 50.68(8) 8_556 1_556 ?
As1 Hf1 Hf1 90.0 3 1_556 ?
As2 Hf1 Hf1 128.99(3) 8 1_556 ?
As2 Hf1 Hf1 51.01(3) 8_556 1_556 ?
As2 Hf1 Hf1 90.0 3 1_556 ?
As3 Hf1 Hf1 130.81(4) 8_556 1_554 ?
As3 Hf1 Hf1 49.19(4) 8 1_554 ?
As4 Hf1 Hf1 90.0 . 1_554 ?
As4 Hf1 Hf1 50.68(8) 8 1_554 ?
As4 Hf1 Hf1 129.32(8) 8_556 1_554 ?
As1 Hf1 Hf1 90.0 3 1_554 ?
As2 Hf1 Hf1 51.01(3) 8 1_554 ?
As2 Hf1 Hf1 128.99(3) 8_556 1_554 ?
As2 Hf1 Hf1 90.0 3 1_554 ?
Hf1 Hf1 Hf1 180.00(13) 1_556 1_554 ?
As3 Hf1 Hf2 49.20(5) 8_556 3_665 ?
As3 Hf1 Hf2 49.20(5) 8 3_665 ?
As4 Hf1 Hf2 51.13(14) . 3_665 ?
As4 Hf1 Hf2 133.48(11) 8 3_665 ?
As4 Hf1 Hf2 133.48(11) 8_556 3_665 ?
As1 Hf1 Hf2 110.34(10) 3 3_665 ?
As2 Hf1 Hf2 91.01(5) 8 3_665 ?
As2 Hf1 Hf2 91.01(5) 8_556 3_665 ?
As2 Hf1 Hf2 168.32(6) 3 3_665 ?
Hf1 Hf1 Hf2 90.0 1_556 3_665 ?
Hf1 Hf1 Hf2 90.0 1_554 3_665 ?
As3 Hf2 As3 81.17(7) 8 8_556 ?
As3 Hf2 As3 135.64(8) 8 9_656 ?
As3 Hf2 As3 82.62(8) 8_556 9_656 ?
As3 Hf2 As3 82.62(8) 8 9_655 ?
As3 Hf2 As3 135.64(8) 8_556 9_655 ?
As3 Hf2 As3 80.81(7) 9_656 9_655 ?
As3 Hf2 As1 82.30(9) 8 9_655 ?
As3 Hf2 As1 133.88(11) 8_556 9_655 ?
As3 Hf2 As1 135.66(11) 9_656 9_655 ?
As3 Hf2 As1 83.75(9) 9_655 9_655 ?
As3 Hf2 As1 133.88(11) 8 9_656 ?
As3 Hf2 As1 82.30(9) 8_556 9_656 ?
As3 Hf2 As1 83.75(9) 9_656 9_656 ?
As3 Hf2 As1 135.66(11) 9_655 9_656 ?
As1 Hf2 As1 78.94(12) 9_655 9_656 ?
As3 Hf2 As1 82.28(8) 8 3 ?
As3 Hf2 As1 82.28(8) 8_556 3 ?
As3 Hf2 As1 135.58(5) 9_656 3 ?
As3 Hf2 As1 135.58(5) 9_655 3 ?
As1 Hf2 As1 52.93(11) 9_655 3 ?
As1 Hf2 As1 52.93(11) 9_656 3 ?
As3 Hf2 As4 135.68(7) 8 2_655 ?
As3 Hf2 As4 135.68(7) 8_556 2_655 ?
As3 Hf2 As4 81.73(11) 9_656 2_655 ?
As3 Hf2 As4 81.73(11) 9_655 2_655 ?
As1 Hf2 As4 54.95(11) 9_655 2_655 ?
As1 Hf2 As4 54.95(11) 9_656 2_655 ?
As1 Hf2 As4 80.6(2) 3 2_655 ?
As3 Hf2 Hf2 49.42(4) 8 1_554 ?
As3 Hf2 Hf2 130.58(4) 8_556 1_554 ?
As3 Hf2 Hf2 130.40(4) 9_656 1_554 ?
As3 Hf2 Hf2 49.60(4) 9_655 1_554 ?
As1 Hf2 Hf2 50.53(6) 9_655 1_554 ?
As1 Hf2 Hf2 129.47(6) 9_656 1_554 ?
As1 Hf2 Hf2 90.0 3 1_554 ?
As4 Hf2 Hf2 90.0 2_655 1_554 ?
As3 Hf2 Hf2 130.58(4) 8 1_556 ?
As3 Hf2 Hf2 49.42(4) 8_556 1_556 ?
As3 Hf2 Hf2 49.60(4) 9_656 1_556 ?
As3 Hf2 Hf2 130.40(4) 9_655 1_556 ?
As1 Hf2 Hf2 129.47(6) 9_655 1_556 ?
As1 Hf2 Hf2 50.53(6) 9_656 1_556 ?
As1 Hf2 Hf2 90.0 3 1_556 ?
As4 Hf2 Hf2 90.0 2_655 1_556 ?
Hf2 Hf2 Hf2 180.00(13) 1_554 1_556 ?
As3 Hf2 Hf1 131.29(5) 8 2_655 ?
As3 Hf2 Hf1 131.29(5) 8_556 2_655 ?
As3 Hf2 Hf1 48.66(5) 9_656 2_655 ?
As3 Hf2 Hf1 48.66(5) 9_655 2_655 ?
As1 Hf2 Hf1 90.93(9) 9_655 2_655 ?
As1 Hf2 Hf1 90.93(9) 9_656 2_655 ?
As1 Hf2 Hf1 129.87(10) 3 2_655 ?
As4 Hf2 Hf1 49.27(13) 2_655 2_655 ?
Hf2 Hf2 Hf1 90.0 1_554 2_655 ?
Hf2 Hf2 Hf1 90.0 1_556 2_655 ?
As3 Hf2 Hf1 48.65(5) 8 . ?
As3 Hf2 Hf1 48.65(5) 8_556 . ?
As3 Hf2 Hf1 131.28(5) 9_656 . ?
As3 Hf2 Hf1 131.28(5) 9_655 . ?
As1 Hf2 Hf1 89.17(9) 9_655 . ?
As1 Hf2 Hf1 89.17(9) 9_656 . ?
As1 Hf2 Hf1 50.26(9) 3 . ?
As4 Hf2 Hf1 130.86(14) 2_655 . ?
Hf2 Hf2 Hf1 90.0 1_554 . ?
Hf2 Hf2 Hf1 90.0 1_556 . ?
Hf1 Hf2 Hf1 179.88(4) 2_655 . ?
As1 As1 As1 90.8(3) 7_566 7_565 ?
As1 As1 As4 177.7(2) 7_566 9 ?
As1 As1 As4 91.50(13) 7_565 9 ?
As1 As1 As4 91.50(13) 7_566 9_556 ?
As1 As1 As4 177.7(2) 7_565 9_556 ?
As4 As1 As4 86.2(2) 9 9_556 ?
As1 As1 Hf2 63.74(14) 7_566 8_566 ?
As1 As1 Hf2 117.6(3) 7_565 8_566 ?
As4 As1 Hf2 114.9(2) 9 8_566 ?
As4 As1 Hf2 63.39(14) 9_556 8_566 ?
As1 As1 Hf2 117.6(3) 7_566 8_565 ?
As1 As1 Hf2 63.74(14) 7_565 8_565 ?
As4 As1 Hf2 63.39(14) 9 8_565 ?
As4 As1 Hf2 114.9(2) 9_556 8_565 ?
Hf2 As1 Hf2 78.94(12) 8_566 8_565 ?
As1 As1 Hf2 63.3(2) 7_566 2 ?
As1 As1 Hf2 63.3(2) 7_565 2 ?
As4 As1 Hf2 118.0(2) 9 2 ?
As4 As1 Hf2 118.0(2) 9_556 2 ?
Hf2 As1 Hf2 127.07(11) 8_566 2 ?
Hf2 As1 Hf2 127.07(11) 8_565 2 ?
As1 As1 Hf1 116.7(2) 7_566 2 ?
As1 As1 Hf1 116.7(2) 7_565 2 ?
As4 As1 Hf1 62.3(2) 9 2 ?
As4 As1 Hf1 62.3(2) 9_556 2 ?
Hf2 As1 Hf1 125.72(12) 8_566 2 ?
Hf2 As1 Hf1 125.72(12) 8_565 2 ?
Hf2 As1 Hf1 79.53(12) 2 2 ?
As4 As2 As4 89.7(2) 9_556 9 ?
As4 As2 Hf1 61.99(14) 9_556 9_556 ?
As4 As2 Hf1 114.7(2) 9 9_556 ?
As4 As2 Hf1 114.7(2) 9_556 9 ?
As4 As2 Hf1 61.99(14) 9 9 ?
Hf1 As2 Hf1 77.97(7) 9_556 9 ?
As4 As2 Hf1 62.72(15) 9_556 2 ?
As4 As2 Hf1 62.72(15) 9 2 ?
Hf1 As2 Hf1 124.66(6) 9_556 2 ?
Hf1 As2 Hf1 124.66(6) 9 2 ?
As4 As2 Ba 135.2(2) 9_556 . ?
As4 As2 Ba 122.2(2) 9 . ?
Hf1 As2 Ba 118.2(2) 9_556 . ?
Hf1 As2 Ba 108.3(2) 9 . ?
Hf1 As2 Ba 102.21(7) 2 . ?
As4 As2 Ba 122.2(2) 9_556 10_556 ?
As4 As2 Ba 135.2(2) 9 10_556 ?
Hf1 As2 Ba 108.3(2) 9_556 10_556 ?
Hf1 As2 Ba 118.2(2) 9 10_556 ?
Hf1 As2 Ba 102.21(7) 2 10_556 ?
Ba As2 Ba 14.4(4) . 10_556 ?
As4 As2 Ba 148.7(2) 9_556 7 ?
As4 As2 Ba 107.1(2) 9 7 ?
Hf1 As2 Ba 127.86(12) 9_556 7 ?
Hf1 As2 Ba 96.55(14) 9 7 ?
Hf1 As2 Ba 101.28(7) 2 7 ?
Ba As2 Ba 16.2(4) . 7 ?
Ba As2 Ba 30.60(4) 10_556 7 ?
As4 As2 Ba 107.1(2) 9_556 4 ?
As4 As2 Ba 148.7(2) 9 4 ?
Hf1 As2 Ba 96.55(14) 9_556 4 ?
Hf1 As2 Ba 127.86(12) 9 4 ?
Hf1 As2 Ba 101.28(7) 2 4 ?
Ba As2 Ba 30.60(4) . 4 ?
Ba As2 Ba 16.2(4) 10_556 4 ?
Ba As2 Ba 46.8(4) 7 4 ?
As4 As2 Ba 156.2(2) 9_556 4_554 ?
As4 As2 Ba 96.7(2) 9 4_554 ?
Hf1 As2 Ba 133.06(10) 9_556 4_554 ?
Hf1 As2 Ba 88.35(11) 9 4_554 ?
Hf1 As2 Ba 100.13(6) 2 4_554 ?
Ba As2 Ba 27.22(7) . 4_554 ?
Ba As2 Ba 41.7(3) 10_556 4_554 ?
Ba As2 Ba 11.0(3) 7 4_554 ?
Ba As2 Ba 57.83(5) 4 4_554 ?
As4 As2 Ba 96.7(2) 9_556 7_556 ?
As4 As2 Ba 156.2(2) 9 7_556 ?
Hf1 As2 Ba 88.35(11) 9_556 7_556 ?
Hf1 As2 Ba 133.06(10) 9 7_556 ?
Hf1 As2 Ba 100.13(6) 2 7_556 ?
Ba As2 Ba 41.7(4) . 7_556 ?
Ba As2 Ba 27.22(7) 10_556 7_556 ?
Ba As2 Ba 57.83(5) 7 7_556 ?
Ba As2 Ba 11.0(3) 4 7_556 ?
Ba As2 Ba 68.9(3) 4_554 7_556 ?
Hf1 As3 Hf1 81.61(7) 9 9_556 ?
Hf1 As3 Hf2 135.89(10) 9 9_556 ?
Hf1 As3 Hf2 82.40(4) 9_556 9_556 ?
Hf1 As3 Hf2 82.40(4) 9 9 ?
Hf1 As3 Hf2 135.89(10) 9_556 9 ?
Hf2 As3 Hf2 81.17(7) 9_556 9 ?
Hf1 As3 Hf2 82.14(4) 9 8_565 ?
Hf1 As3 Hf2 135.27(10) 9_556 8_565 ?
Hf2 As3 Hf2 134.96(10) 9_556 8_565 ?
Hf2 As3 Hf2 82.14(5) 9 8_565 ?
Hf1 As3 Hf2 135.27(10) 9 8_566 ?
Hf1 As3 Hf2 82.14(4) 9_556 8_566 ?
Hf2 As3 Hf2 82.14(5) 9_556 8_566 ?
Hf2 As3 Hf2 134.96(10) 9 8_566 ?
Hf2 As3 Hf2 80.81(7) 8_565 8_566 ?
As2 As4 As2 89.7(2) 8 8_556 ?
As2 As4 As1 177.9(2) 8 8_556 ?
As2 As4 As1 92.01(8) 8_556 8_556 ?
As2 As4 As1 92.01(8) 8 8 ?
As2 As4 As1 177.9(2) 8_556 8 ?
As1 As4 As1 86.2(2) 8_556 8 ?
As2 As4 Hf1 64.45(15) 8 . ?
As2 As4 Hf1 64.45(15) 8_556 . ?
As1 As4 Hf1 117.4(2) 8_556 . ?
As1 As4 Hf1 117.4(2) 8 . ?
As2 As4 Hf1 64.31(11) 8 9 ?
As2 As4 Hf1 117.4(2) 8_556 9 ?
As1 As4 Hf1 113.8(2) 8_556 9 ?
As1 As4 Hf1 62.46(13) 8 9 ?
Hf1 As4 Hf1 128.7(2) . 9 ?
As2 As4 Hf1 117.4(2) 8 9_556 ?
As2 As4 Hf1 64.31(11) 8_556 9_556 ?
As1 As4 Hf1 62.46(13) 8_556 9_556 ?
As1 As4 Hf1 113.8(2) 8 9_556 ?
Hf1 As4 Hf1 128.7(2) . 9_556 ?
Hf1 As4 Hf1 78.6(2) 9 9_556 ?
As2 As4 Hf2 118.4(2) 8 3_665 ?
As2 As4 Hf2 118.4(2) 8_556 3_665 ?
As1 As4 Hf2 61.66(15) 8_556 3_665 ?
As1 As4 Hf2 61.66(15) 8 3_665 ?
Hf1 As4 Hf2 79.6(2) . 3_665 ?
Hf1 As4 Hf2 124.1(2) 9 3_665 ?
Hf1 As4 Hf2 124.1(2) 9_556 3_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Ba 0.80(2) 10_556 ?
Ba Ba 0.97(2) 7 ?
Ba Ba 1.7763(2) 4 ?
Ba Ba 1.7763(2) 4_554 ?
Ba Ba 2.58(2) 7_556 ?
Ba Ba 2.75(2) 10 ?
Ba As2 3.202(3) . ?
Ba As2 3.202(3) 2 ?
Ba As2 3.202(3) 3 ?
Ba As2 3.461(5) 7 ?
Ba As2 3.461(5) 8 ?
Ba As2 3.461(5) 9 ?
Hf1 As3 2.718(2) 8_556 ?
Hf1 As3 2.718(2) 8 ?
Hf1 As4 2.763(7) . ?
Hf1 As4 2.803(5) 8 ?
Hf1 As4 2.803(5) 8_556 ?
Hf1 As1 2.806(4) 3 ?
Hf1 As2 2.823(2) 8 ?
Hf1 As2 2.823(2) 8_556 ?
Hf1 As2 2.842(3) 3 ?
Hf1 Hf1 3.5526(4) 1_556 ?
Hf1 Hf1 3.5526(4) 1_554 ?
Hf1 Hf2 3.5863(15) 3_665 ?
Hf2 As3 2.730(2) 8 ?
Hf2 As3 2.730(2) 8_556 ?
Hf2 As3 2.740(2) 9_656 ?
Hf2 As3 2.740(2) 9_655 ?
Hf2 As1 2.794(3) 9_655 ?
Hf2 As1 2.794(3) 9_656 ?
Hf2 As1 2.805(4) 3 ?
Hf2 As4 2.839(7) 2_655 ?
Hf2 Hf2 3.5526(4) 1_554 ?
Hf2 Hf2 3.5526(4) 1_556 ?
Hf2 Hf1 3.5863(15) 2_655 ?
As1 As1 2.495(6) 7_566 ?
As1 As1 2.495(6) 7_565 ?
As1 As4 2.599(5) 9 ?
As1 As4 2.599(5) 9_556 ?
As1 Hf2 2.794(3) 8_566 ?
As1 Hf2 2.794(3) 8_565 ?
As1 Hf2 2.805(4) 2 ?
As1 Hf1 2.806(4) 2 ?
As2 As4 2.518(5) 9_556 ?
As2 As4 2.518(5) 9 ?
As2 Hf1 2.823(2) 9_556 ?
As2 Hf1 2.823(2) 9 ?
As2 Hf1 2.842(3) 2 ?
As2 Ba 3.202(3) 10_556 ?
As2 Ba 3.461(5) 7 ?
As2 Ba 3.461(5) 4 ?
As2 Ba 3.852(7) 4_554 ?
As2 Ba 3.852(7) 7_556 ?
As3 Hf1 2.718(2) 9 ?
As3 Hf1 2.718(2) 9_556 ?
As3 Hf2 2.730(2) 9_556 ?
As3 Hf2 2.730(2) 9 ?
As3 Hf2 2.740(2) 8_565 ?
As3 Hf2 2.740(2) 8_566 ?
As4 As2 2.518(5) 8 ?
As4 As2 2.518(5) 8_556 ?
As4 As1 2.599(5) 8_556 ?
As4 As1 2.599(5) 8 ?
As4 Hf1 2.803(5) 9 ?
As4 Hf1 2.803(5) 9_556 ?
As4 Hf2 2.839(7) 3_665 ?
