#------------------------------------------------------------------------------
#$Date: 2017-02-10 15:10:13 +0200 (Fri, 10 Feb 2017) $
#$Revision: 191974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100582.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_8100582
loop_
_publ_author_name
'Köhler, Jorgen '
'Tyagi, A. K. '
'Achary, S. N. '
_publ_section_title
;
Crystal structure of lead yttrium fluoride, Pb₈Y₆F₃₄, a new 
fluorite-related anion-rich fluoride
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              23
_journal_page_last               23
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Pb8 Y6 F34'
_chemical_formula_sum            'F34 Pb8 Y6'
_chemical_formula_weight         8700.94
_chemical_name_common            'Lead yttrium fluoride '
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.81871(1)
_cell_length_b                   10.81871(1)
_cell_length_c                   19.9564(3)
_cell_volume                     2022.85(7)
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    7.142(1)
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_max        106
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_phase_name                   PB4Y3F17
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1221
_refine_ls_R_I_factor            0.0777
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Pb8 Y6 F34'
_cod_database_code               8100582
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
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_type_symbol
_atom_site_occupancy
Pb1 0 0 0.2586(2) Uiso 0.021(2) 6 Pb 1
Pb2 0.2292(3) 0.0369(3) 0.0836(2) Uiso 0.0274(8) 18 Pb 1
Y 0.0900(7) 0.6127(7) 0.0835(3) Uiso 0.0098(11) 18 Y 1
F1 0.036(3) 0.767(3) 0.0376(14) Uiso 0.01900 18 F 1
F2 0.426(3) 0.291(3) 0.1101(14) Uiso 0.01900 18 F 1
F3 0.475(3) 0.082(3) 0.0321(12) Uiso 0.01900 18 F 1
F4 0.203(2) 0.485(3) 0.0341(10) Uiso 0.01900 18 F 1
F5 0.267(3) 0.392(2) 0.1735(13) Uiso 0.01900 18 F 1
F6 0 0 0.145(2) Uiso 0.01900 6 F 1
F7 0 0 0 Uiso 0.01900 3 F 1
F8 0.02(2) 0.057(11) 0.502(6) Uiso 0.01900 18 F 0.1667
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
Pb1 F6 2.26(5) . yes
Pb1 F2 2.51(3) 16_555 yes
Pb1 F2 2.51(3) 17_455 yes
Pb1 F2 2.51(3) 18_445 yes
Pb1 F3 2.61(3) 16_555 yes
Pb1 F3 2.61(3) 17_455 yes
Pb1 F3 2.61(3) 18_445 yes
Pb1 F4 2.79(2) 13_445 yes
Pb1 F4 2.79(3) 14_555 yes
Pb1 F4 2.79(2) 15_455 yes
Pb2 F1 2.46(3) 6_655 yes
Pb2 F2 2.55(3) . yes
Pb2 F6 2.62(2) . yes
Pb2 F3 2.66(3) . yes
Pb2 F1 2.66(3) 2_665 yes
Pb2 F1 2.77(3) 1_545 yes
Pb2 F2 2.79(3) 16_555 yes
Pb2 F7 2.846(4) . yes
Pb2 F5 2.95(3) 16_555 yes
Pb2 F4 3.09(3) . yes
Pb2 F5 3.40(3) 16_555 yes
Y F5 2.14(3) 3_565 yes
Y F5 2.16(3) 17_455 yes
Y F1 2.22(3) . yes
Y F4 2.26(3) 3_565 yes
Y F3 2.31(3) 5_565 yes
Y F2 2.31(3) 3_565 yes
Y F3 2.40(3) 2_555 yes
Y F4 2.47(3) . yes
Y F8 2.52(15) 12_555 yes
