#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/90/1519065.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_1519065
loop_
_publ_author_name
'F. Kubel'
'H. Vollenkle'
_publ_section_title
;
 Hydrothermal synthesis and structure of the ordered modification of
 Pb7F12Br2
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              193
_journal_page_last               196
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Br2 F12 Pb7'
_chemical_formula_weight         1838.15
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.356(2)
_cell_length_b                   10.356(2)
_cell_length_c                   4.0224(8)
_cell_volume                     373.59(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    84.027
_exptl_crystal_density_diffrn    8.170
_exptl_crystal_F_000             752
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_number_parameters     45
_refine_ls_number_reflns         831
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.059
_cod_data_source_file            SSS-2000-2-193-196.cif
_cod_data_source_block           Pb7F12Br2
_cod_original_cell_volume        373.59(19)
_cod_database_code               1519065
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+y,-x,-z
3 -y,x-y,z
4 x,y,-z
5 -x+y,-x,z
6 -y,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb Uani 0.39550(10) 0.28840(10) 0.50000 1.000 0.0146(6) . . . .
Pb2 Pb Uani 0.10030(10) 0.41010(10) 0.00000 1.000 0.0144(6) . . . .
Pb3 Pb Uani 0.00000 0.00000 0.00000 1.000 0.0380(6) . . . .
Br1 Br Uani 0.33333 0.66667 0.50000 1.000 0.0156(8) . . . .
Br2 Br Uani 0.66667 0.33333 0.00000 1.000 0.0147(8) . . . .
F1 F Uani 0.4247(12) 0.0402(14) 0.50000 1.000 0.024(4) . . . .
F2 F Uani 0.1271(14) 0.2109(17) 0.50000 1.000 0.043(5) . . . .
F3 F Uani 0.2760(11) 0.1159(12) 0.00000 1.000 0.016(3) . . . .
F4 F Uani 0.3847(12) 0.4310(13) 0.00000 1.000 0.014(3) . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pb1 F1 69.2(2) . . . yes
Br2 Pb1 F2 141.74(6) . . . yes
Br2 Pb1 F3 72.5(3) . . . yes
Br2 Pb1 F4 73.5(3) . . . yes
Br2 Pb1 Br2 75.30(2) . . 1_556 yes
Br2 Pb1 F3 131.2(3) . . 1_556 yes
Br2 Pb1 F4 133.4(3) . . 1_556 yes
Br2 Pb1 F1 69.7(3) . . 2_666 yes
F1 Pb1 F2 109.2(5) . . . yes
F1 Pb1 F3 65.6(3) . . . yes
F1 Pb1 F4 127.3(2) . . . yes
Br2 Pb1 F1 69.2(2) 1_556 . . yes
F1 Pb1 F3 65.6(3) . . 1_556 yes
F1 Pb1 F4 127.3(2) . . 1_556 yes
F1 Pb1 F1 127.4(5) . . 2_666 yes
F2 Pb1 F3 72.6(3) . . . yes
F2 Pb1 F4 79.6(4) . . . yes
Br2 Pb1 F2 141.74(6) 1_556 . . yes
F2 Pb1 F3 72.6(3) . . 1_556 yes
F2 Pb1 F4 79.6(4) . . 1_556 yes
F1 Pb1 F2 123.4(5) 2_666 . . yes
F3 Pb1 F4 68.7(3) . . . yes
Br2 Pb1 F3 131.2(3) 1_556 . . yes
F3 Pb1 F3 103.5(3) . . 1_556 yes
F3 Pb1 F4 152.2(4) . . 1_556 yes
F1 Pb1 F3 128.1(2) 2_666 . . yes
Br2 Pb1 F4 133.4(3) 1_556 . . yes
F3 Pb1 F4 152.2(4) 1_556 . . yes
F4 Pb1 F4 105.3(3) . . 1_556 yes
F1 Pb1 F4 67.4(3) 2_666 . . yes
Br2 Pb1 F3 72.5(3) 1_556 . 1_556 yes
Br2 Pb1 F4 73.5(3) 1_556 . 1_556 yes
Br2 Pb1 F1 69.7(3) 1_556 . 2_666 yes
F3 Pb1 F4 68.7(3) 1_556 . 1_556 yes
F1 Pb1 F3 128.1(2) 2_666 . 1_556 yes
F1 Pb1 F4 67.4(3) 2_666 . 1_556 yes
Br1 Pb2 F2 82.0(3) . . . yes
Br1 Pb2 F4 67.63(18) . . . yes
Br1 Pb2 Br1 76.66(2) . . 1_554 yes
Br1 Pb2 F2 134.0(3) . . 1_554 yes
Br1 Pb2 F4 71.9(3) . . 2_565 yes
Br1 Pb2 F1 140.0(4) . . 3_554 yes
Br1 Pb2 F1 74.6(4) . . 3_555 yes
Br1 Pb2 F3 141.61(2) . . 3_555 yes
F2 Pb2 F4 66.6(3) . . . yes
Br1 Pb2 F2 134.0(3) 1_554 . . yes
F2 Pb2 F2 84.5(3) . . 1_554 yes
F2 Pb2 F4 137.5(2) . . 2_565 yes
F1 Pb2 F2 137.9(5) 3_554 . . yes
F1 Pb2 F2 67.9(4) 3_555 . . yes
F2 Pb2 F3 67.6(4) . . 3_555 yes
Br1 Pb2 F4 67.63(18) 1_554 . . yes
F2 Pb2 F4 66.6(3) 1_554 . . yes
F4 Pb2 F4 127.6(5) . . 2_565 yes
F1 Pb2 F4 123.5(3) 3_554 . . yes
F1 Pb2 F4 123.5(3) 3_555 . . yes
F3 Pb2 F4 116.6(4) 3_555 . . yes
Br1 Pb2 F2 82.0(3) 1_554 . 1_554 yes
Br1 Pb2 F4 71.9(3) 1_554 . 2_565 yes
Br1 Pb2 F1 74.6(4) 1_554 . 3_554 yes
Br1 Pb2 F1 140.0(4) 1_554 . 3_555 yes
Br1 Pb2 F3 141.61(2) 1_554 . 3_555 yes
F2 Pb2 F4 137.5(2) 1_554 . 2_565 yes
F1 Pb2 F2 67.9(4) 3_554 . 1_554 yes
F1 Pb2 F2 137.9(5) 3_555 . 1_554 yes
F2 Pb2 F3 67.6(4) 1_554 . 3_555 yes
F1 Pb2 F4 73.1(4) 3_554 . 2_565 yes
F1 Pb2 F4 73.1(4) 3_555 . 2_565 yes
F3 Pb2 F4 115.8(5) 3_555 . 2_565 yes
F1 Pb2 F1 112.6(5) 3_554 . 3_555 yes
F1 Pb2 F3 72.6(4) 3_554 . 3_555 yes
F1 Pb2 F3 72.6(4) 3_555 . 3_555 yes
F2 Pb3 F3 69.0(4) . . . yes
F2 Pb3 F2 93.1(3) . . 1_554 yes
F2 Pb3 F2 139.8(5) . . 2_555 yes
F2 Pb3 F3 133.4(2) . . 2_555 yes
F2 Pb3 F2 73.1(4) . . 2_556 yes
F2 Pb3 F2 139.8(5) . . 3_554 yes
F2 Pb3 F2 73.1(4) . . 3_555 yes
F2 Pb3 F3 70.8(4) . . 3_555 yes
F2 Pb3 F3 69.0(4) 1_554 . . yes
F2 Pb3 F3 70.8(4) 2_555 . . yes
F3 Pb3 F3 120.0(5) . . 2_555 yes
F2 Pb3 F3 70.8(4) 2_556 . . yes
F2 Pb3 F3 133.4(3) 3_554 . . yes
F2 Pb3 F3 133.4(3) 3_555 . . yes
F3 Pb3 F3 120.0(4) . . 3_555 yes
F2 Pb3 F2 73.1(4) 1_554 . 2_555 yes
F2 Pb3 F3 133.4(2) 1_554 . 2_555 yes
F2 Pb3 F2 139.8(5) 1_554 . 2_556 yes
F2 Pb3 F2 73.1(4) 1_554 . 3_554 yes
F2 Pb3 F2 139.8(5) 1_554 . 3_555 yes
F2 Pb3 F3 70.8(4) 1_554 . 3_555 yes
F2 Pb3 F3 69.0(4) 2_555 . 2_555 yes
F2 Pb3 F2 93.1(4) 2_555 . 2_556 yes
F2 Pb3 F2 73.1(5) 2_555 . 3_554 yes
F2 Pb3 F2 139.8(5) 2_555 . 3_555 yes
F2 Pb3 F3 133.5(3) 2_555 . 3_555 yes
F2 Pb3 F3 69.0(4) 2_556 . 2_555 yes
F2 Pb3 F3 70.8(4) 3_554 . 2_555 yes
F2 Pb3 F3 70.8(4) 3_555 . 2_555 yes
F3 Pb3 F3 120.0(5) 2_555 . 3_555 yes
F2 Pb3 F2 139.8(5) 2_556 . 3_554 yes
F2 Pb3 F2 73.1(5) 2_556 . 3_555 yes
F2 Pb3 F3 133.5(3) 2_556 . 3_555 yes
F2 Pb3 F2 93.1(4) 3_554 . 3_555 yes
F2 Pb3 F3 69.0(4) 3_554 . 3_555 yes
F2 Pb3 F3 69.0(4) 3_555 . 3_555 yes
Pb2 Br1 Pb2 76.66(1) . . 1_556 yes
Pb2 Br1 Pb2 85.59(2) . . 2_565 yes
Pb2 Br1 Pb2 133.81(3) . . 2_566 yes
Pb2 Br1 Pb2 85.59(2) . . 3_665 yes
Pb2 Br1 Pb2 133.81(3) . . 3_666 yes
Pb2 Br1 Pb2 133.81(3) 1_556 . 2_565 yes
Pb2 Br1 Pb2 85.59(2) 1_556 . 2_566 yes
Pb2 Br1 Pb2 133.81(3) 1_556 . 3_665 yes
Pb2 Br1 Pb2 85.59(2) 1_556 . 3_666 yes
Pb2 Br1 Pb2 76.66(2) 2_565 . 2_566 yes
Pb2 Br1 Pb2 85.59(3) 2_565 . 3_665 yes
Pb2 Br1 Pb2 133.81(3) 2_565 . 3_666 yes
Pb2 Br1 Pb2 133.81(3) 2_566 . 3_665 yes
Pb2 Br1 Pb2 85.59(3) 2_566 . 3_666 yes
Pb2 Br1 Pb2 76.66(2) 3_665 . 3_666 yes
Pb1 Br2 Pb1 75.30(2) . . 1_554 yes
Pb1 Br2 Pb1 133.36(3) . . 2_665 yes
Pb1 Br2 Pb1 86.58(3) . . 2_666 yes
Pb1 Br2 Pb1 133.36(3) . . 3_654 yes
Pb1 Br2 Pb1 86.58(2) . . 3_655 yes
Pb1 Br2 Pb1 86.58(3) 1_554 . 2_665 yes
Pb1 Br2 Pb1 133.36(3) 1_554 . 2_666 yes
Pb1 Br2 Pb1 86.58(2) 1_554 . 3_654 yes
Pb1 Br2 Pb1 133.36(3) 1_554 . 3_655 yes
Pb1 Br2 Pb1 75.30(2) 2_665 . 2_666 yes
Pb1 Br2 Pb1 86.58(2) 2_665 . 3_654 yes
Pb1 Br2 Pb1 133.36(3) 2_665 . 3_655 yes
Pb1 Br2 Pb1 133.36(3) 2_666 . 3_654 yes
Pb1 Br2 Pb1 86.58(2) 2_666 . 3_655 yes
Pb1 Br2 Pb1 75.30(2) 3_654 . 3_655 yes
Pb1 F1 Pb2 108.3(4) . . 2_555 yes
Pb1 F1 Pb2 108.3(4) . . 2_556 yes
Pb1 F1 Pb1 112.6(5) . . 3_655 yes
Pb2 F1 Pb2 112.6(5) 2_555 . 2_556 yes
Pb1 F1 Pb2 107.6(4) 3_655 . 2_555 yes
Pb1 F1 Pb2 107.6(4) 3_655 . 2_556 yes
Pb1 F2 Pb2 104.6(4) . . . yes
Pb1 F2 Pb3 105.6(5) . . . yes
Pb1 F2 Pb2 104.6(4) . . 1_556 yes
Pb1 F2 Pb3 105.6(5) . . 1_556 yes
Pb2 F2 Pb3 83.35(16) . . . yes
Pb2 F2 Pb2 84.5(4) . . 1_556 yes
Pb2 F2 Pb3 149.4(6) . . 1_556 yes
Pb2 F2 Pb3 149.4(6) 1_556 . . yes
Pb3 F2 Pb3 93.1(5) . . 1_556 yes
Pb2 F2 Pb3 83.35(16) 1_556 . 1_556 yes
Pb1 F3 Pb3 112.0(3) . . . yes
Pb1 F3 Pb1 103.5(4) . . 1_554 yes
Pb1 F3 Pb2 113.6(3) . . 2_555 yes
Pb1 F3 Pb3 112.0(3) 1_554 . . yes
Pb2 F3 Pb3 102.4(4) 2_555 . . yes
Pb1 F3 Pb2 113.6(3) 1_554 . 2_555 yes
Pb1 F4 Pb2 107.6(3) . . . yes
Pb1 F4 Pb1 105.3(4) . . 1_554 yes
Pb1 F4 Pb2 111.8(4) . . 3_665 yes
Pb1 F4 Pb2 107.6(3) 1_554 . . yes
Pb2 F4 Pb2 112.4(5) . . 3_665 yes
Pb1 F4 Pb2 111.8(4) 1_554 . 3_665 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br2 3.2925(11) . . yes
Pb1 F1 2.734(13) . . yes
Pb1 F2 2.478(17) . . yes
Pb1 F3 2.561(7) . . yes
Pb1 F4 2.531(8) . . yes
Pb1 Br2 3.2925(11) . 1_556 yes
Pb1 F3 2.561(7) . 1_556 yes
Pb1 F4 2.531(8) . 1_556 yes
Pb1 F1 2.692(12) . 2_666 yes
Pb2 Br1 3.2429(10) . . yes
Pb2 F2 2.992(12) . . yes
Pb2 F4 2.843(14) . . yes
Pb2 Br1 3.2429(10) . 1_554 yes
Pb2 F2 2.992(12) . 1_554 yes
Pb2 F4 2.453(15) . 2_565 yes
Pb2 F1 2.418(10) . 3_554 yes
Pb2 F1 2.418(10) . 3_555 yes
Pb2 F3 2.433(14) . 3_555 yes
Pb3 F2 2.770(11) . . yes
Pb3 F3 2.486(13) . . yes
Pb3 F2 2.770(11) . 1_554 yes
Pb3 F2 2.771(13) . 2_555 yes
Pb3 F3 2.486(10) . 2_555 yes
Pb3 F2 2.771(13) . 2_556 yes
Pb3 F2 2.770(14) . 3_554 yes
Pb3 F2 2.770(14) . 3_555 yes
Pb3 F3 2.486(15) . 3_555 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 Pb1 F2 Pb2 -55.5(7) . . . . no
F1 Pb1 F2 Pb2 -136.0(3) . . . . no
F3 Pb1 F2 Pb2 -80.6(3) . . . . no
F4 Pb1 F2 Pb2 -9.9(3) . . . . no
Br2 Pb1 F2 Pb3 31.6(8) . . . . no
F1 Pb1 F2 Pb3 -48.9(3) . . . . no
F3 Pb1 F2 Pb3 6.5(3) . . . . no
F4 Pb1 F2 Pb3 77.2(3) . . . . no
F1 Pb1 F3 Pb3 113.9(4) . . . . no
F2 Pb1 F3 Pb3 -7.5(4) . . . . no
F4 Pb1 F3 Pb3 -92.8(5) . . . . no
Br2 Pb1 F3 Pb3 -171.5(4) . . . . no
Br2 Pb1 F4 Pb2 163.1(3) . . . . no
F1 Pb1 F4 Pb2 116.9(5) . . . . no
F3 Pb1 F4 Pb2 85.9(4) . . . . no
F2 Pb1 F4 Pb2 10.6(4) . . . . no
F4 Pb2 F2 Pb3 -95.0(3) . . . . no
F4 Pb2 F2 Pb1 9.4(3) . . . . no
Br1 Pb2 F2 Pb3 -164.1(3) . . . . no
Br1 Pb2 F2 Pb1 -59.6(3) . . . . no
Br1 Pb2 F4 Pb1 81.4(2) . . . . no
F2 Pb2 F4 Pb1 -9.4(3) . . . . no
F3 Pb3 F2 Pb1 -6.8(3) . . . . no
F3 Pb3 F2 Pb2 96.6(3) . . . . no
F2 Pb3 F3 Pb1 6.8(4) . . . . no
