 
data_m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba2 Cl Na O7 P2' 
_chemical_formula_weight          507.06

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            100
_space_group_name_H-M_alt         'P 4 b m'
_space_group_name_Hall            'P 4 -2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 
_cell_length_a                    8.8803(3)
_cell_length_b                    8.8803(3)
_cell_length_c                    5.22120(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      411.74(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     6575
_cell_measurement_theta_min       3.24
_cell_measurement_theta_max       27.47
 
_exptl_crystal_description        'Prism'
_exptl_crystal_colour             'Colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.090          
_exptl_crystal_F_000              226
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.12
_exptl_absorpt_coefficient_mu     10.269
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.8327
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Multi-scan'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             7871
_diffrn_reflns_av_unetI/netI      0.0140
_diffrn_reflns_av_R_equivalents   0.0346
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.244
_diffrn_reflns_theta_max          27.472
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.987
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              513
_reflns_number_gt                 506
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.794
_reflns_Friedel_fraction_max      0.978
_reflns_Friedel_fraction_full     0.973
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+1.2173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.089(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 221 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -0.001(18)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          513
_refine_ls_number_parameters      43
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0215
_refine_ls_R_factor_gt            0.0213
_refine_ls_wR_factor_ref          0.0575
_refine_ls_wR_factor_gt           0.0572
_refine_ls_goodness_of_fit_ref    1.180
_refine_ls_restrained_S_all       1.179
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.81885(4) 0.31885(4) 0.7159(3) 0.0184(3) Uani 1 2 d S T P . .
Na1 Na 0.5000 0.5000 0.2867(13) 0.0359(16) Uani 1 4 d S T P . .
Cl1 Cl 0.5000 0.5000 0.7940(7) 0.0264(8) Uani 1 4 d S T P . .
P1 P 1.1160(3) 0.3840(3) 0.2151(10) 0.0346(7) Uani 1 2 d S T P . .
O1 O 0.9593(14) 0.4593(14) 0.297(3) 0.036(5) Uani 0.5 2 d S T P . .
O2 O 1.1183(7) 0.3817(7) -0.0739(18) 0.0316(19) Uani 1 2 d S T P . .
O3 O 1.2486(15) 0.449(3) 0.349(4) 0.153(11) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ba1 O2 2.748(9) 3_646 ?
Ba1 O1 2.810(16) . ?
Ba1 O3 2.88(2) 2_765 ?
Ba1 O3 2.88(2) 7_665 ?
Ba1 O2 2.930(6) 2_766 ?
Ba1 O2 2.930(6) 1_556 ?
Ba1 O3 3.12(3) 5_455 ?
Ba1 O3 3.12(3) 3_645 ?
Ba1 Cl1 3.2820(5) 5 ?
Ba1 Cl1 3.2820(6) . ?
Ba1 P1 3.644(5) 3_646 ?
Ba1 P1 3.650(4) 3_645 ?
Na1 O3 2.301(12) 2_765 ?
Na1 O3 2.301(12) 1_455 ?
Na1 O3 2.301(12) 4_575 ?
Na1 O3 2.301(12) 3_645 ?
Na1 Cl1 2.572(8) 1_554 ?
Na1 Cl1 2.649(8) . ?
Na1 Ba1 3.953(4) 3_655 ?
Na1 Ba1 3.953(4) 4_565 ?
Na1 Ba1 3.953(4) 2_665 ?
Na1 Ba1 4.414(5) 4_564 ?
Na1 Ba1 4.414(5) 2_664 ?
Cl1 Na1 2.572(8) 1_556 ?
Cl1 Ba1 3.2820(6) 4_565 ?
Cl1 Ba1 3.2820(6) 3_655 ?
Cl1 Ba1 3.2820(6) 2_665 ?
P1 O3 1.485(12) 7_665 ?
P1 O3 1.485(12) . ?
P1 O2 1.509(11) . ?
P1 O1 1.602(8) . ?
P1 O1 1.602(8) 2_765 ?
P1 Ba1 3.645(5) 4_664 ?
P1 Ba1 3.650(4) 4_665 ?
P1 Ba1 3.754(4) 1_554 ?
P1 Ba1 3.754(4) 2_764 ?
P1 Ba1 3.760(5) 2_765 ?
O1 O1 1.02(3) 2_765 ?
O1 P1 1.602(8) 2_765 ?
O2 Ba1 2.748(9) 4_664 ?
O2 Ba1 2.930(6) 1_554 ?
O2 Ba1 2.930(6) 2_764 ?
O3 Na1 2.301(12) 1_655 ?
O3 Ba1 2.88(2) 2_765 ?
O3 Ba1 3.12(3) 4_665 ?
 
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
O2 Ba1 O1 152.4(4) 3_646 . ?
O2 Ba1 O3 126.5(2) 3_646 2_765 ?
O1 Ba1 O3 41.9(3) . 2_765 ?
O2 Ba1 O3 126.5(2) 3_646 7_665 ?
O1 Ba1 O3 41.9(3) . 7_665 ?
O3 Ba1 O3 81.6(8) 2_765 7_665 ?
O2 Ba1 O2 124.2(3) 3_646 2_766 ?
O1 Ba1 O2 78.7(4) . 2_766 ?
O3 Ba1 O2 68.8(5) 2_765 2_766 ?
O3 Ba1 O2 107.6(3) 7_665 2_766 ?
O2 Ba1 O2 124.2(3) 3_646 1_556 ?
O1 Ba1 O2 78.7(4) . 1_556 ?
O3 Ba1 O2 107.6(3) 2_765 1_556 ?
O3 Ba1 O2 68.8(5) 7_665 1_556 ?
O2 Ba1 O2 60.9(3) 2_766 1_556 ?
O2 Ba1 O3 67.7(4) 3_646 5_455 ?
O1 Ba1 O3 87.1(5) . 5_455 ?
O3 Ba1 O3 95.5(5) 2_765 5_455 ?
O3 Ba1 O3 64.9(5) 7_665 5_455 ?
O2 Ba1 O3 163.9(4) 2_766 5_455 ?
O2 Ba1 O3 123.9(3) 1_556 5_455 ?
O2 Ba1 O3 67.7(4) 3_646 3_645 ?
O1 Ba1 O3 87.1(5) . 3_645 ?
O3 Ba1 O3 64.9(5) 2_765 3_645 ?
O3 Ba1 O3 95.5(5) 7_665 3_645 ?
O2 Ba1 O3 123.9(3) 2_766 3_645 ?
O2 Ba1 O3 163.9(4) 1_556 3_645 ?
O3 Ba1 O3 46.9(4) 5_455 3_645 ?
O2 Ba1 Cl1 73.07(3) 3_646 5 ?
O1 Ba1 Cl1 105.20(8) . 5 ?
O3 Ba1 Cl1 143.4(5) 2_765 5 ?
O3 Ba1 Cl1 63.4(4) 7_665 5 ?
O2 Ba1 Cl1 130.00(17) 2_766 5 ?
O2 Ba1 Cl1 70.92(16) 1_556 5 ?
O3 Ba1 Cl1 61.1(3) 5_455 5 ?
O3 Ba1 Cl1 106.1(2) 3_645 5 ?
O2 Ba1 Cl1 73.07(3) 3_646 . ?
O1 Ba1 Cl1 105.20(8) . . ?
O3 Ba1 Cl1 63.4(4) 2_765 . ?
O3 Ba1 Cl1 143.4(5) 7_665 . ?
O2 Ba1 Cl1 70.92(16) 2_766 . ?
O2 Ba1 Cl1 130.00(17) 1_556 . ?
O3 Ba1 Cl1 106.1(2) 5_455 . ?
O3 Ba1 Cl1 61.1(3) 3_645 . ?
Cl1 Ba1 Cl1 146.13(6) 5 . ?
O2 Ba1 P1 22.1(2) 3_646 3_646 ?
O1 Ba1 P1 174.5(4) . 3_646 ?
O3 Ba1 P1 136.7(3) 2_765 3_646 ?
O3 Ba1 P1 136.7(3) 7_665 3_646 ?
O2 Ba1 P1 105.94(17) 2_766 3_646 ?
O2 Ba1 P1 105.94(17) 1_556 3_646 ?
O3 Ba1 P1 87.9(4) 5_455 3_646 ?
O3 Ba1 P1 87.9(4) 3_645 3_646 ?
Cl1 Ba1 P1 74.16(5) 5 3_646 ?
Cl1 Ba1 P1 74.16(5) . 3_646 ?
O2 Ba1 P1 69.3(2) 3_646 3_645 ?
O1 Ba1 P1 83.1(4) . 3_645 ?
O3 Ba1 P1 76.9(5) 2_765 3_645 ?
O3 Ba1 P1 76.9(5) 7_665 3_645 ?
O2 Ba1 P1 144.10(18) 2_766 3_645 ?
O2 Ba1 P1 144.10(18) 1_556 3_645 ?
O3 Ba1 P1 23.7(2) 5_455 3_645 ?
O3 Ba1 P1 23.7(2) 3_645 3_645 ?
Cl1 Ba1 P1 84.56(6) 5 3_645 ?
Cl1 Ba1 P1 84.56(6) . 3_645 ?
P1 Ba1 P1 91.41(7) 3_646 3_645 ?
O3 Na1 O3 163.8(10) 2_765 1_455 ?
O3 Na1 O3 88.86(14) 2_765 4_575 ?
O3 Na1 O3 88.86(14) 1_455 4_575 ?
O3 Na1 O3 88.86(14) 2_765 3_645 ?
O3 Na1 O3 88.86(14) 1_455 3_645 ?
O3 Na1 O3 163.8(10) 4_575 3_645 ?
O3 Na1 Cl1 98.1(5) 2_765 1_554 ?
O3 Na1 Cl1 98.1(5) 1_455 1_554 ?
O3 Na1 Cl1 98.1(5) 4_575 1_554 ?
O3 Na1 Cl1 98.1(5) 3_645 1_554 ?
O3 Na1 Cl1 81.9(5) 2_765 . ?
O3 Na1 Cl1 81.9(5) 1_455 . ?
O3 Na1 Cl1 81.9(5) 4_575 . ?
O3 Na1 Cl1 81.9(5) 3_645 . ?
Cl1 Na1 Cl1 180.0 1_554 . ?
O3 Na1 Ba1 46.0(5) 2_765 . ?
O3 Na1 Ba1 122.3(7) 1_455 . ?
O3 Na1 Ba1 117.1(5) 4_575 . ?
O3 Na1 Ba1 52.0(7) 3_645 . ?
Cl1 Na1 Ba1 124.53(9) 1_554 . ?
Cl1 Na1 Ba1 55.47(9) . . ?
O3 Na1 Ba1 52.0(7) 2_765 3_655 ?
O3 Na1 Ba1 117.1(5) 1_455 3_655 ?
O3 Na1 Ba1 46.0(5) 4_575 3_655 ?
O3 Na1 Ba1 122.3(7) 3_645 3_655 ?
Cl1 Na1 Ba1 124.53(9) 1_554 3_655 ?
Cl1 Na1 Ba1 55.47(9) . 3_655 ?
Ba1 Na1 Ba1 71.25(8) . 3_655 ?
O3 Na1 Ba1 117.1(5) 2_765 4_565 ?
O3 Na1 Ba1 52.0(7) 1_455 4_565 ?
O3 Na1 Ba1 122.3(7) 4_575 4_565 ?
O3 Na1 Ba1 46.0(5) 3_645 4_565 ?
Cl1 Na1 Ba1 124.53(8) 1_554 4_565 ?
Cl1 Na1 Ba1 55.47(9) . 4_565 ?
Ba1 Na1 Ba1 71.25(8) . 4_565 ?
Ba1 Na1 Ba1 110.93(17) 3_655 4_565 ?
O3 Na1 Ba1 122.3(7) 2_765 2_665 ?
O3 Na1 Ba1 46.0(5) 1_455 2_665 ?
O3 Na1 Ba1 52.0(7) 4_575 2_665 ?
O3 Na1 Ba1 117.1(5) 3_645 2_665 ?
Cl1 Na1 Ba1 124.53(9) 1_554 2_665 ?
Cl1 Na1 Ba1 55.47(9) . 2_665 ?
Ba1 Na1 Ba1 110.93(17) . 2_665 ?
Ba1 Na1 Ba1 71.25(8) 3_655 2_665 ?
Ba1 Na1 Ba1 71.25(8) 4_565 2_665 ?
O3 Na1 Ba1 125.1(7) 2_765 4_564 ?
O3 Na1 Ba1 67.4(5) 1_455 4_564 ?
O3 Na1 Ba1 130.2(5) 4_575 4_564 ?
O3 Na1 Ba1 62.9(6) 3_645 4_564 ?
Cl1 Na1 Ba1 47.54(7) 1_554 4_564 ?
Cl1 Na1 Ba1 132.46(7) . 4_564 ?
Ba1 Na1 Ba1 112.50(2) . 4_564 ?
Ba1 Na1 Ba1 172.07(15) 3_655 4_564 ?
Ba1 Na1 Ba1 76.997(17) 4_565 4_564 ?
Ba1 Na1 Ba1 112.50(2) 2_665 4_564 ?
O3 Na1 Ba1 130.2(5) 2_765 2_664 ?
O3 Na1 Ba1 62.9(6) 1_455 2_664 ?
O3 Na1 Ba1 67.4(5) 4_575 2_664 ?
O3 Na1 Ba1 125.1(7) 3_645 2_664 ?
Cl1 Na1 Ba1 47.54(7) 1_554 2_664 ?
Cl1 Na1 Ba1 132.46(7) . 2_664 ?
Ba1 Na1 Ba1 172.07(15) . 2_664 ?
Ba1 Na1 Ba1 112.50(2) 3_655 2_664 ?
Ba1 Na1 Ba1 112.50(2) 4_565 2_664 ?
Ba1 Na1 Ba1 76.997(17) 2_665 2_664 ?
Ba1 Na1 Ba1 62.89(8) 4_564 2_664 ?
Na1 Cl1 Na1 180.0 1_556 . ?
Na1 Cl1 Ba1 97.14(7) 1_556 . ?
Na1 Cl1 Ba1 82.86(7) . . ?
Na1 Cl1 Ba1 97.14(7) 1_556 4_565 ?
Na1 Cl1 Ba1 82.86(7) . 4_565 ?
Ba1 Cl1 Ba1 89.114(18) . 4_565 ?
Na1 Cl1 Ba1 97.14(7) 1_556 3_655 ?
Na1 Cl1 Ba1 82.86(7) . 3_655 ?
Ba1 Cl1 Ba1 89.115(18) . 3_655 ?
Ba1 Cl1 Ba1 165.72(14) 4_565 3_655 ?
Na1 Cl1 Ba1 97.14(7) 1_556 2_665 ?
Na1 Cl1 Ba1 82.86(7) . 2_665 ?
Ba1 Cl1 Ba1 165.72(14) . 2_665 ?
Ba1 Cl1 Ba1 89.115(18) 4_565 2_665 ?
Ba1 Cl1 Ba1 89.115(18) 3_655 2_665 ?
O3 P1 O3 113(2) 7_665 . ?
O3 P1 O2 117.7(8) 7_665 . ?
O3 P1 O2 117.7(8) . . ?
O3 P1 O1 82.4(12) 7_665 . ?
O3 P1 O1 113.6(11) . . ?
O2 P1 O1 106.5(8) . . ?
O3 P1 O1 113.6(11) 7_665 2_765 ?
O3 P1 O1 82.4(12) . 2_765 ?
O2 P1 O1 106.5(8) . 2_765 ?
O1 P1 O1 37.2(12) . 2_765 ?
O3 P1 Ba1 97.8(8) 7_665 4_664 ?
O3 P1 Ba1 97.8(8) . 4_664 ?
O2 P1 Ba1 43.3(4) . 4_664 ?
O1 P1 Ba1 145.7(7) . 4_664 ?
O1 P1 Ba1 145.7(7) 2_765 4_664 ?
O3 P1 Ba1 57.6(11) 7_665 4_665 ?
O3 P1 Ba1 57.6(11) . 4_665 ?
O2 P1 Ba1 134.7(4) . 4_665 ?
O1 P1 Ba1 116.4(7) . 4_665 ?
O1 P1 Ba1 116.4(7) 2_765 4_665 ?
Ba1 P1 Ba1 91.41(7) 4_664 4_665 ?
O3 P1 Ba1 86.0(10) 7_665 1_554 ?
O3 P1 Ba1 160.6(10) . 1_554 ?
O2 P1 Ba1 46.6(2) . 1_554 ?
O1 P1 Ba1 68.8(7) . 1_554 ?
O1 P1 Ba1 91.4(6) 2_765 1_554 ?
Ba1 P1 Ba1 76.98(10) 4_664 1_554 ?
Ba1 P1 Ba1 140.19(4) 4_665 1_554 ?
O3 P1 Ba1 160.6(10) 7_665 2_764 ?
O3 P1 Ba1 86.0(10) . 2_764 ?
O2 P1 Ba1 46.6(2) . 2_764 ?
O1 P1 Ba1 91.4(6) . 2_764 ?
O1 P1 Ba1 68.8(7) 2_765 2_764 ?
Ba1 P1 Ba1 76.98(10) 4_664 2_764 ?
Ba1 P1 Ba1 140.19(4) 4_665 2_764 ?
Ba1 P1 Ba1 74.60(9) 1_554 2_764 ?
O3 P1 Ba1 106.8(8) 7_665 2_765 ?
O3 P1 Ba1 43.8(9) . 2_765 ?
O2 P1 Ba1 134.6(2) . 2_765 ?
O1 P1 Ba1 69.8(7) . 2_765 ?
O1 P1 Ba1 43.0(6) 2_765 2_765 ?
Ba1 P1 Ba1 140.20(4) 4_664 2_765 ?
Ba1 P1 Ba1 76.84(10) 4_665 2_765 ?
Ba1 P1 Ba1 134.35(9) 1_554 2_765 ?
Ba1 P1 Ba1 88.04(4) 2_764 2_765 ?
O3 P1 Ba1 43.8(9) 7_665 . ?
O3 P1 Ba1 106.8(8) . . ?
O2 P1 Ba1 134.6(2) . . ?
O1 P1 Ba1 43.0(6) . . ?
O1 P1 Ba1 69.8(7) 2_765 . ?
Ba1 P1 Ba1 140.20(4) 4_664 . ?
Ba1 P1 Ba1 76.84(10) 4_665 . ?
Ba1 P1 Ba1 88.04(4) 1_554 . ?
Ba1 P1 Ba1 134.35(9) 2_764 . ?
Ba1 P1 Ba1 74.47(10) 2_765 . ?
O1 O1 P1 71.4(6) 2_765 . ?
O1 O1 P1 71.4(6) 2_765 2_765 ?
P1 O1 P1 130.9(11) . 2_765 ?
O1 O1 Ba1 128.9(4) 2_765 . ?
P1 O1 Ba1 114.1(6) . . ?
P1 O1 Ba1 114.1(6) 2_765 . ?
P1 O2 Ba1 114.6(5) . 4_664 ?
P1 O2 Ba1 111.4(3) . 1_554 ?
Ba1 O2 Ba1 108.4(2) 4_664 1_554 ?
P1 O2 Ba1 111.4(3) . 2_764 ?
Ba1 O2 Ba1 108.4(2) 4_664 2_764 ?
Ba1 O2 Ba1 101.9(3) 1_554 2_764 ?
P1 O3 Na1 141.2(11) . 1_655 ?
P1 O3 Ba1 115.2(10) . 2_765 ?
Na1 O3 Ba1 98.9(6) 1_655 2_765 ?
P1 O3 Ba1 98.7(12) . 4_665 ?
Na1 O3 Ba1 92.5(7) 1_655 4_665 ?
Ba1 O3 Ba1 100.3(6) 2_765 4_665 ?
 
_refine_diff_density_max    1.048
_refine_diff_density_min   -0.927
_refine_diff_density_rms    0.191



