data_publication_text

_publ_contact_author_name        'Jeffrey Post'
_publ_contact_author_address

;
Department of Mineral Sciences 
Smithsonian Institution 
Washington, DC 20560-0119
;
_publ_contact_author_email          postj@si.edu


_publ_section_title
;
The structure of braitschite, 
a calcium rare earth borate
;
_publ_requested_journal     'American Mineralogist'

loop_
      _publ_author_name
      _publ_author_address
'Rowland, Clare E.'
;Department of Chemistry
The George Washington University
725 21st Street, NW
Washington, DC 20052
;

'Cahill, Christopher L.'
;Department of Chemistry
The George Washington University
725 21st Street, NW
Washington, DC 20052
;  

'Jeffrey E. Post'
;
Department of Mineral Sciences 
Smithsonian Institution 
Washington, DC 20560-0119
;

data_braitschite 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'B24 Ca6.15 Ce0.94 H14 La0.55 Na0.85 Nd0.45 O53 Y0.19'
_chemical_formula_sum 
'B24 Ca6.15 Ce0.94 H14 La0.55 Na0.85 Nd0.45 O53 Y0.19' 
_chemical_formula_weight          1677.47 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ce'  'Ce'  -0.2486   2.6331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'La'  'La'  -0.2871   2.4523 
 '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' 
 'Nd'  'Nd'  -0.1943   3.0179 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Y'  'Y'  -2.7962   3.5667 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'hexagonal' 
_symmetry_space_group_name_H-M    'P 6/m' 
_symmetry_space_group_name_Hall   '-P 6' 

loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z' 
 'y, -x+y, z' 
 'x-y, x, z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 
_cell_length_a                    12.1506(6) 
_cell_length_b                    12.1506(6) 
_cell_length_c                    7.3678(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      942.03(8) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6782 
_cell_measurement_theta_min       3.353 
_cell_measurement_theta_max       28.247 
 
_exptl_crystal_description        'hexagonal plate' 
_exptl_crystal_colour             'white' 
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.933 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              819 
_exptl_absorpt_coefficient_mu     3.667 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.76 
_exptl_absorpt_correction_T_max   0.963 
_exptl_absorpt_process_details    'SADABS' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEXII CCD Detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15890 
_diffrn_reflns_av_R_equivalents   0.0675 
_diffrn_reflns_av_sigmaI/netI     0.0301 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          1.94 
_diffrn_reflns_theta_max          28.23 
_reflns_number_total              841 
_reflns_number_gt                 690 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART v5.05 (Bruker AXS)'
_computing_cell_refinement        'ApexII software suite (Bruker AXS)'
_computing_data_reduction         'ApexII software suite (Bruker AXS)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WINGX (Farrugia, 1998)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0386P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          841 
_refine_ls_number_parameters      77 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0353 
_refine_ls_R_factor_gt            0.0264 
_refine_ls_wR_factor_ref          0.0713 
_refine_ls_wR_factor_gt           0.0688 
_refine_ls_goodness_of_fit_ref    0.992 
_refine_ls_restrained_S_all       0.992 
_refine_ls_shift/su_max           0.000 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Y1 Y 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0514(2) 4 d SP . . 
La1 La 0.5000 0.5000 0.5000 0.01251(17) Uani 0.1566(6) 4 d SP . . 
Ce1 Ce 0.5000 0.5000 0.5000 0.01251(17) Uani 0.2619(9) 4 d SP . . 
Pr1 Pr 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0343(1) 4 d SP . . 
Nd1 Nd 0.5000 0.5000 0.5000 0.01251(17) Uani 0.1258(5) 4 d SP . . 
Sm1 Sm 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0323(1) 4 d SP . . 
Eu1 Eu 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0134(0) 4 d SP . . 
Gd1 Gd 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0110(0) 4 d SP . . 
Tb1 Tb 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0035(0) 4 d SP . . 
Dy1 Dy 0.5000 0.5000 0.5000 0.01251(17) Uani 0.0086(0) 4 d SP . . 
Ho1 Ho 0.5000 0.5000 0.5000 0.01251(17) Uani 0.00 4 d SP . . 
Er1 Er 0.5000 0.5000 0.5000 0.01251(17) Uani 0.00 4 d SP . . 
Tm1 Tm 0.5000 0.5000 0.5000 0.01251(17) Uani 0.00 4 d SP . . 
Yb1 Yb 0.5000 0.5000 0.5000 0.01251(17) Uani 0.00 4 d SP . . 
Lu1 Lu 0.5000 0.5000 0.5000 0.01251(17) Uani 0.00 4 d SP . . 
Ca2 Ca 1.0000 1.0000 -0.5000 0.0527(10) Uani 1 12 d S . . 
Ca1 Ca 0.31468(8) 0.31239(8) 0.0000 0.0132(3) Uani 0.964(10) 2 d SP . . 
Na1 Na 0.31468(8) 0.31239(8) 0.0000 0.0132(3) Uani 0.036(10) 2 d SP . . 
O1 O 0.32562(18) 0.48181(18) 0.3134(3) 0.0151(5) Uani 1 1 d . . . 
O2 O 0.3690(3) 0.5216(3) 0.0000 0.0138(6) Uani 1 2 d S . . 
O3 O 0.3333 0.6667 0.1846(5) 0.0122(7) Uani 1 3 d S . . 
O4 O 0.52385(18) 0.65400(18) 0.2201(3) 0.0154(5) Uani 1 1 d . . . 
O5 O 0.1343(3) 0.3832(3) 0.5000 0.0187(7) Uani 1 2 d S . . 
O6 O 0.1418(2) 0.2876(2) 0.2113(3) 0.0225(5) Uani 1 1 d . . . 
B1 B 0.1877(3) 0.4116(3) 0.3202(4) 0.0136(7) Uani 1 1 d . . . 
B2 B 0.3894(3) 0.5808(3) 0.1757(4) 0.0136(6) Uani 1 1 d . . . 
OW1 O 1.0000 1.0000 0.0000 0.055(3) Uani 1 12 d S . . 
 
 
_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 
Y1 O1 2.4411(19) 7_666 ? 
Y1 O1 2.4411(19) 10_556 ? 
Y1 O1 2.4411(19) 4_665 ? 
Y1 O1 2.4412(19) . ? 
Y1 O5 2.644(3) 8_556 ? 
Y1 O5 2.644(3) 2_665 ? 
Y1 O4 2.701(2) 10_556 ? 
Y1 O4 2.701(2) 4_665 ? 
Y1 O4 2.701(2) 7_666 ? 
Y1 O4 2.701(2) . ? 
Ca1 O2 2.285(3) . ? 
Ca1 O4 2.417(2) 4_665 ? 
Ca1 O4 2.417(2) 7_665 ? 
Ca1 O6 2.442(2) 8 ? 
Ca1 O6 2.442(2) 5 ? 
Ca1 O6 2.508(2) . ? 
Ca1 O6 2.508(2) 10 ? 
Ca1 O1 3.052(2) 10 ? 
Ca1 O1 3.052(2) . ? 
Ca1 B1 3.062(3) 5 ? 
Ca1 B1 3.062(3) 8 ? 
Ca1 B2 3.190(3) . ? 
O1 B1 1.452(4) . ? 
O1 B2 1.464(4) . ? 
O2 B2 1.441(3) . ? 
O2 B2 1.441(3) 10 ? 
O3 B2 1.506(3) 3_565 ? 
O3 B2 1.506(3) 2_665 ? 
O3 B2 1.506(3) . ? 
O4 B2 1.454(4) . ? 
O4 B1 1.483(4) 2_665 ? 
O4 Na1 2.417(2) 7_665 ? 
O4 Ca1 2.417(2) 7_665 ? 
O5 B1 1.439(3) 10_556 ? 
O5 B1 1.439(3) . ? 
O5 Y1 2.644(3) 3_565 ? 
O5 La1 2.644(3) 3_565 ? 
O5 Ce1 2.644(3) 3_565 ? 
O5 Pr1 2.644(3) 3_565 ? 
O5 Nd1 2.644(3) 3_565 ? 
O5 Sm1 2.644(3) 3_565 ? 
O5 Eu1 2.644(3) 3_565 ? 
O5 Gd1 2.644(3) 3_565 ? 
O5 Tb1 2.644(3) 3_565 ? 
O5 Dy1 2.644(3) 3_565 ? 
O6 B1 1.544(4) . ? 
O6 Na1 2.442(2) 9 ? 
O6 Ca1 2.442(2) 9 ? 
B1 O4 1.483(4) 3_565 ? 
B1 Na1 3.062(3) 9 ? 
B1 Ca1 3.062(3) 9 ? 
B1 Eu1 3.250(3) 3_565 ? 
B1 Yb1 3.250(3) 3_565 ? 
 
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 
O1 Y1 O1 111.46(9) 7_666 10_556 ? 
O1 Y1 O1 68.54(9) 7_666 4_665 ? 
O1 Y1 O1 180.0 10_556 4_665 ? 
O1 Y1 O1 180.0 7_666 . ? 
O1 Y1 O1 68.54(9) 10_556 . ? 
O1 Y1 O1 111.46(9) 4_665 . ? 
O1 Y1 O5 92.60(7) 7_666 8_556 ? 
O1 Y1 O5 87.40(7) 10_556 8_556 ? 
O1 Y1 O5 92.60(7) 4_665 8_556 ? 
O1 Y1 O5 87.40(7) . 8_556 ? 
O1 Y1 O5 87.40(7) 7_666 2_665 ? 
O1 Y1 O5 92.60(7) 10_556 2_665 ? 
O1 Y1 O5 87.40(7) 4_665 2_665 ? 
O1 Y1 O5 92.60(7) . 2_665 ? 
O5 Y1 O5 180.0 8_556 2_665 ? 
O1 Y1 O4 73.72(6) 7_666 10_556 ? 
O1 Y1 O4 54.58(6) 10_556 10_556 ? 
O1 Y1 O4 125.42(6) 4_665 10_556 ? 
O1 Y1 O4 106.28(6) . 10_556 ? 
O5 Y1 O4 127.52(4) 8_556 10_556 ? 
O5 Y1 O4 52.48(4) 2_665 10_556 ? 
O1 Y1 O4 106.28(6) 7_666 4_665 ? 
O1 Y1 O4 125.42(6) 10_556 4_665 ? 
O1 Y1 O4 54.58(6) 4_665 4_665 ? 
O1 Y1 O4 73.72(6) . 4_665 ? 
O5 Y1 O4 52.48(4) 8_556 4_665 ? 
O5 Y1 O4 127.52(4) 2_665 4_665 ? 
O4 Y1 O4 180.0 10_556 4_665 ? 
O1 Y1 O4 54.58(6) 7_666 7_666 ? 
O1 Y1 O4 73.72(6) 10_556 7_666 ? 
O1 Y1 O4 106.28(6) 4_665 7_666 ? 
O1 Y1 O4 125.42(6) . 7_666 ? 
O5 Y1 O4 52.48(4) 8_556 7_666 ? 
O5 Y1 O4 127.52(4) 2_665 7_666 ? 
O4 Y1 O4 80.45(8) 10_556 7_666 ? 
O4 Y1 O4 99.55(8) 4_665 7_666 ? 
O1 Y1 O4 125.42(6) 7_666 . ? 
O1 Y1 O4 106.28(6) 10_556 . ? 
O1 Y1 O4 73.72(6) 4_665 . ? 
O1 Y1 O4 54.58(6) . . ? 
O5 Y1 O4 127.52(4) 8_556 . ? 
O5 Y1 O4 52.48(4) 2_665 . ? 
O4 Y1 O4 99.55(8) 10_556 . ? 
O4 Y1 O4 80.45(8) 4_665 . ? 
O4 Y1 O4 180.0 7_666 . ? 
O2 Ca1 O4 93.08(7) . 4_665 ? 
O2 Ca1 O4 93.08(7) . 7_665 ? 
O4 Ca1 O4 84.25(10) 4_665 7_665 ? 
O2 Ca1 O6 140.05(5) . 8 ? 
O4 Ca1 O6 109.22(8) 4_665 8 ? 
O4 Ca1 O6 58.27(7) 7_665 8 ? 
O2 Ca1 O6 140.05(5) . 5 ? 
O4 Ca1 O6 58.27(7) 4_665 5 ? 
O4 Ca1 O6 109.22(8) 7_665 5 ? 
O6 Ca1 O6 79.20(10) 8 5 ? 
O2 Ca1 O6 83.81(8) . . ? 
O4 Ca1 O6 99.45(7) 4_665 . ? 
O4 Ca1 O6 175.27(7) 7_665 . ? 
O6 Ca1 O6 122.56(11) 8 . ? 
O6 Ca1 O6 75.35(9) 5 . ? 
O2 Ca1 O6 83.81(8) . 10 ? 
O4 Ca1 O6 175.27(7) 4_665 10 ? 
O4 Ca1 O6 99.45(7) 7_665 10 ? 
O6 Ca1 O6 75.35(9) 8 10 ? 
O6 Ca1 O6 122.56(11) 5 10 ? 
O6 Ca1 O6 76.71(10) . 10 ? 
O2 Ca1 O1 50.10(4) . 10 ? 
O4 Ca1 O1 129.47(7) 4_665 10 ? 
O4 Ca1 O1 67.70(6) 7_665 10 ? 
O6 Ca1 O1 91.10(6) 8 10 ? 
O6 Ca1 O1 169.68(7) 5 10 ? 
O6 Ca1 O1 107.58(7) . 10 ? 
O6 Ca1 O1 50.43(6) 10 10 ? 
O2 Ca1 O1 50.10(4) . . ? 
O4 Ca1 O1 67.70(6) 4_665 . ? 
O4 Ca1 O1 129.47(7) 7_665 . ? 
O6 Ca1 O1 169.68(7) 8 . ? 
O6 Ca1 O1 91.10(6) 5 . ? 
O6 Ca1 O1 50.43(6) . . ? 
O6 Ca1 O1 107.58(7) 10 . ? 
O1 Ca1 O1 98.34(7) 10 . ? 
O2 Ca1 B1 116.31(7) . 5 ? 
O4 Ca1 B1 28.42(8) 4_665 5 ? 
O4 Ca1 B1 98.86(8) 7_665 5 ? 
O6 Ca1 B1 96.66(8) 8 5 ? 
O6 Ca1 B1 29.97(8) 5 5 ? 
O6 Ca1 B1 85.73(8) . 5 ? 
O6 Ca1 B1 151.86(8) 10 5 ? 
O1 Ca1 B1 157.71(8) 10 5 ? 
O1 Ca1 B1 76.07(7) . 5 ? 
O2 Ca1 B1 116.31(7) . 8 ? 
O4 Ca1 B1 98.86(8) 4_665 8 ? 
O4 Ca1 B1 28.42(8) 7_665 8 ? 
O6 Ca1 B1 29.97(8) 8 8 ? 
O6 Ca1 B1 96.66(8) 5 8 ? 
O6 Ca1 B1 151.86(8) . 8 ? 
O6 Ca1 B1 85.73(8) 10 8 ? 
O1 Ca1 B1 76.07(7) 10 8 ? 
O1 Ca1 B1 157.71(8) . 8 ? 
B1 Ca1 B1 100.79(12) 5 8 ? 
O2 Ca1 B2 23.97(6) . . ? 
O4 Ca1 B2 76.30(7) 4_665 . ? 
O4 Ca1 B2 107.91(8) 7_665 . ? 
O6 Ca1 B2 163.29(8) 8 . ? 
O6 Ca1 B2 116.13(7) 5 . ? 
O6 Ca1 B2 70.37(8) . . ? 
O6 Ca1 B2 99.66(8) 10 . ? 
O1 Ca1 B2 73.94(7) 10 . ? 
O1 Ca1 B2 27.02(7) . . ? 
B1 Ca1 B2 94.81(8) 5 . ? 
B1 Ca1 B2 135.17(9) 8 . ? 
B1 O1 B2 119.2(2) . . ? 
B2 O2 B2 127.9(3) . 10 ? 
B2 O2 Ca1 115.90(16) . . ? 
B2 O2 Ca1 115.91(16) 10 . ? 
B2 O3 B2 119.81(3) 3_565 2_665 ? 
B2 O3 B2 119.81(3) 3_565 . ? 
B2 O3 B2 119.81(3) 2_665 . ? 
B2 O4 B1 126.5(2) . 2_665 ? 
B2 O4 Na1 121.42(17) . 7_665 ? 
B1 O4 Na1 100.72(16) 2_665 7_665 ? 
B2 O4 Ca1 121.42(17) . 7_665 ? 
B1 O4 Ca1 100.72(16) 2_665 7_665 ? 
Na1 O4 Ca1 0.00(4) 7_665 7_665 ? 
B1 O5 B1 133.9(3) 10_556 . ? 
B1 O5 Y1 101.38(18) 10_556 3_565 ? 
B1 O5 Y1 101.38(18) . 3_565 ? 
B1 O5 La1 101.38(18) 10_556 3_565 ? 
B1 O5 La1 101.38(18) . 3_565 ? 
Y1 O5 La1 0.0 3_565 3_565 ? 
B1 O5 Ce1 101.38(18) 10_556 3_565 ? 
B1 O5 Ce1 101.38(18) . 3_565 ? 
Y1 O5 Ce1 0.0 3_565 3_565 ? 
La1 O5 Ce1 0.0 3_565 3_565 ? 
B1 O5 Pr1 101.38(18) 10_556 3_565 ? 
B1 O5 Pr1 101.38(18) . 3_565 ? 
Y1 O5 Pr1 0.0 3_565 3_565 ? 
La1 O5 Pr1 0.0 3_565 3_565 ? 
Ce1 O5 Pr1 0.0 3_565 3_565 ? 
B1 O5 Nd1 101.38(18) 10_556 3_565 ? 
B1 O5 Nd1 101.38(18) . 3_565 ? 
Y1 O5 Nd1 0.0 3_565 3_565 ? 
La1 O5 Nd1 0.0 3_565 3_565 ? 
Ce1 O5 Nd1 0.0 3_565 3_565 ? 
Pr1 O5 Nd1 0.0 3_565 3_565 ? 
B1 O5 Sm1 101.38(18) 10_556 3_565 ? 
B1 O5 Sm1 101.38(18) . 3_565 ? 
Y1 O5 Sm1 0.0 3_565 3_565 ? 
La1 O5 Sm1 0.0 3_565 3_565 ? 
Ce1 O5 Sm1 0.0 3_565 3_565 ? 
Pr1 O5 Sm1 0.0 3_565 3_565 ? 
Nd1 O5 Sm1 0.0 3_565 3_565 ? 
B1 O5 Eu1 101.38(18) 10_556 3_565 ? 
B1 O5 Eu1 101.38(18) . 3_565 ? 
Y1 O5 Eu1 0.0 3_565 3_565 ? 
La1 O5 Eu1 0.0 3_565 3_565 ? 
Ce1 O5 Eu1 0.0 3_565 3_565 ? 
Pr1 O5 Eu1 0.0 3_565 3_565 ? 
Nd1 O5 Eu1 0.0 3_565 3_565 ? 
Sm1 O5 Eu1 0.0 3_565 3_565 ? 
B1 O5 Gd1 101.38(18) 10_556 3_565 ? 
B1 O5 Gd1 101.38(18) . 3_565 ? 
Y1 O5 Gd1 0.0 3_565 3_565 ? 
La1 O5 Gd1 0.0 3_565 3_565 ? 
Ce1 O5 Gd1 0.0 3_565 3_565 ? 
Pr1 O5 Gd1 0.0 3_565 3_565 ? 
Nd1 O5 Gd1 0.0 3_565 3_565 ? 
Sm1 O5 Gd1 0.0 3_565 3_565 ? 
Eu1 O5 Gd1 0.0 3_565 3_565 ? 
B1 O5 Tb1 101.38(18) 10_556 3_565 ? 
B1 O5 Tb1 101.38(18) . 3_565 ? 
Y1 O5 Tb1 0.0 3_565 3_565 ? 
La1 O5 Tb1 0.0 3_565 3_565 ? 
Ce1 O5 Tb1 0.0 3_565 3_565 ? 
Pr1 O5 Tb1 0.0 3_565 3_565 ? 
Nd1 O5 Tb1 0.0 3_565 3_565 ? 
Sm1 O5 Tb1 0.0 3_565 3_565 ? 
Eu1 O5 Tb1 0.0 3_565 3_565 ? 
Gd1 O5 Tb1 0.0 3_565 3_565 ? 
B1 O5 Dy1 101.38(18) 10_556 3_565 ? 
B1 O5 Dy1 101.38(18) . 3_565 ? 
Y1 O5 Dy1 0.0 3_565 3_565 ? 
La1 O5 Dy1 0.0 3_565 3_565 ? 
Ce1 O5 Dy1 0.0 3_565 3_565 ? 
Pr1 O5 Dy1 0.0 3_565 3_565 ? 
Nd1 O5 Dy1 0.0 3_565 3_565 ? 
Sm1 O5 Dy1 0.0 3_565 3_565 ? 
Eu1 O5 Dy1 0.0 3_565 3_565 ? 
Gd1 O5 Dy1 0.0 3_565 3_565 ? 
Tb1 O5 Dy1 0.0 3_565 3_565 ? 
B1 O6 Na1 97.85(15) . 9 ? 
B1 O6 Ca1 97.85(15) . 9 ? 
Na1 O6 Ca1 0.00(3) 9 9 ? 
B1 O6 Ca1 109.45(16) . . ? 
Na1 O6 Ca1 100.62(8) 9 . ? 
Ca1 O6 Ca1 100.62(8) 9 . ? 
O5 B1 O1 115.0(3) . . ? 
O5 B1 O4 108.0(2) . 3_565 ? 
O1 B1 O4 112.5(2) . 3_565 ? 
O5 B1 O6 110.2(2) . . ? 
O1 B1 O6 107.7(2) . . ? 
O4 B1 O6 102.8(2) 3_565 . ? 
O5 B1 Na1 117.37(19) . 9 ? 
O1 B1 Na1 127.63(19) . 9 ? 
O4 B1 Na1 50.87(13) 3_565 9 ? 
O6 B1 Na1 52.19(12) . 9 ? 
O5 B1 Ca1 117.37(19) . 9 ? 
O1 B1 Ca1 127.63(19) . 9 ? 
O4 B1 Ca1 50.87(13) 3_565 9 ? 
O6 B1 Ca1 52.19(12) . 9 ? 
Na1 B1 Ca1 0.00(6) 9 9 ? 
O5 B1 Eu1 52.89(16) . 3_565 ? 
O1 B1 Eu1 127.87(19) . 3_565 ? 
O4 B1 Eu1 55.45(13) 3_565 3_565 ? 
O6 B1 Eu1 124.29(17) . 3_565 ? 
Na1 B1 Eu1 86.44(8) 9 3_565 ? 
Ca1 B1 Eu1 86.44(8) 9 3_565 ? 
O5 B1 Yb1 52.89(16) . 3_565 ? 
O1 B1 Yb1 127.87(19) . 3_565 ? 
O4 B1 Yb1 55.45(13) 3_565 3_565 ? 
O6 B1 Yb1 124.29(17) . 3_565 ? 
Na1 B1 Yb1 86.44(8) 9 3_565 ? 
Ca1 B1 Yb1 86.44(8) 9 3_565 ? 
Eu1 B1 Yb1 0.0 3_565 3_565 ? 
O2 B2 O4 111.6(3) . . ? 
O2 B2 O1 109.0(2) . . ? 
O4 B2 O1 108.5(2) . . ? 
O2 B2 O3 111.1(3) . . ? 
O4 B2 O3 109.0(2) . . ? 
O1 B2 O3 107.6(2) . . ? 
O2 B2 Ca1 40.13(13) . . ? 
O4 B2 Ca1 112.02(17) . . ? 
O1 B2 Ca1 71.24(14) . . ? 
O3 B2 Ca1 136.90(18) . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              28.23 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.775 
_refine_diff_density_min   -0.531 
_refine_diff_density_rms    0.108 


