#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/30/2103092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103092
loop_
_publ_author_name
'Baikie, T'
'Ferraris, C'
'Klooster, W.T'
'Madhavi, S'
'Pramana, S.S'
'Pring, A'
'Schmidt, G'
'White, T.J'
_publ_section_title
;
 Crystal chemistry of mimetite, Pb₁₀(AsO₄)₆Cl~1.48~O~0.26~, and
 finnemanite, Pb₁₀(AsO₃)₆Cl₂
;
_journal_coeditor_code           LM5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768107066402
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'As6 Cl1.48 O24.26 Pb10'
_chemical_formula_weight         2962.160
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.2224(3)
_cell_length_b                   10.2224(3)
_cell_length_c                   7.4494(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    373
_cell_volume                     674.15(3)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    7.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.5
_refine_ls_goodness_of_fit_all   0.63
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5013.cif
_cod_data_source_block           As6Cl1.48O24.26Pb10_373K
_cod_original_formula_sum        As6Cl1.48O24.26Pb10
_cod_database_code               2103092
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -y, -z'
2 '-x, -y, z+1/2'
3 '-x+y, -x, -z+1/2'
4 '-x+y, -x, z'
5 '-y, x-y, -z+1/2'
6 '-y, x-y, z'
7 'y, -x+y, -z'
8 'y, -x+y, z+1/2'
9 'x-y, x, -z'
10 'x-y, x, z+1/2'
11 'x, y, -z+1/2'
12 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb1 0.3333333 0.6666667 0.0049(5) 1
Pb Pb2 0.2497(3) 0.0043(4) 0.25 1
As As1 0.4050(4) 0.3809(4) 0.25 1
O O1 0.3282(4) 0.4934(4) 0.25 1
O O2 0.5959(5) 0.4833(6) 0.2225(12) 0.5
O O3a 0.3310(8) 0.2456(8) 0.0890(8) 0.5
O O3b 0.3832(7) 0.2923(7) 0.0544(7) 0.5
O O4 0 0 0.25 0.13
Cl Cl1 0 0 0 0.74
loop_
_atom_type_symbol
_atom_type_scat_source
Pb 'International Tables for Crystallography Volume C'
As 'International Tables for Crystallography Volume C'
O 'International Tables for Crystallography Volume C'
Cl 'International Tables for Crystallography Volume C'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
0 1 0
0 1 1
1 1 0
0 2 0
1 1 1
0 2 1
0 0 2
0 1 2
2 1 0
1 2 0
2 1 1
1 2 1
1 1 2
0 3 0
0 2 2
0 3 1
2 2 0
2 1 2
1 2 2
3 1 0
1 3 0
2 2 1
0 1 3
3 1 1
1 3 1
0 3 2
1 1 3
0 4 0
0 2 3
0 4 1
2 2 2
3 1 2
1 3 2
3 2 0
2 3 0
2 1 3
1 2 3
3 2 1
2 3 1
1 4 0
4 1 0
0 4 2
0 3 3
1 4 1
4 1 1
0 0 4
0 1 4
3 2 2
2 3 2
2 2 3
0 5 0
1 1 4
3 1 3
1 3 3
0 5 1
0 2 4
1 4 2
4 1 2
3 3 0
4 2 0
2 4 0
3 3 1
0 4 3
4 2 1
2 4 1
2 1 4
1 2 4
0 5 2
1 5 0
5 1 0
0 3 4
3 2 3
2 3 3
1 5 1
5 1 1
3 3 2
4 2 2
2 4 2
1 4 3
4 1 3
2 2 4
3 1 4
1 3 4
0 6 0
0 1 5
1 5 2
5 1 2
4 3 0
3 4 0
0 6 1
0 5 3
1 1 5
4 3 1
3 4 1
0 4 4
5 2 0
2 5 0
0 2 5
3 3 3
5 2 1
2 5 1
4 2 3
2 4 3
3 2 4
2 3 4
0 6 2
2 1 5
1 2 5
3 4 2
4 3 2
6 1 0
1 6 0
1 4 4
4 1 4
1 5 3
5 1 3
0 3 5
6 1 1
1 6 1
5 2 2
2 5 2
2 2 5
0 5 4
4 4 0
3 1 5
1 3 5
6 1 2
1 6 2
0 6 3
0 7 0
5 3 0
3 5 0
4 4 1
3 3 4
4 3 3
3 4 3
0 7 1
5 3 1
3 5 1
4 2 4
2 4 4
0 0 6
0 4 5
2 5 3
5 2 3
0 1 6
6 2 0
2 6 0
2 6 1
6 2 1
5 1 4
1 5 4
4 4 2
1 1 6
3 2 5
2 3 5
0 7 2
5 3 2
3 5 2
0 2 6
6 1 3
1 6 3
1 4 5
4 1 5
7 1 0
1 7 0
6 2 2
2 6 2
1 2 6
2 1 6
7 1 1
1 7 1
0 6 4
3 4 4
4 3 4
0 3 6
0 5 5
4 4 3
5 4 0
4 5 0
5 2 4
2 5 4
3 5 3
5 3 3
0 7 3
3 3 5
5 4 1
4 5 1
7 1 2
1 7 2
2 2 6
3 6 0
6 3 0
4 2 5
2 4 5
3 1 6
1 3 6
0 8 0
3 6 1
6 3 1
6 2 3
2 6 3
0 8 1
6 1 4
1 6 4
1 5 5
5 1 5
4 5 2
5 4 2
0 4 6
7 2 0
2 7 0
7 2 1
2 7 1
6 3 2
3 6 2
0 8 2
1 7 3
7 1 3
3 2 6
2 3 6
0 1 7
4 4 4
0 6 5
3 5 4
5 3 4
0 7 4
4 1 6
1 4 6
1 1 7
3 4 5
4 3 5
2 7 2
7 2 2
1 8 0
8 1 0
0 2 7
4 5 3
5 4 3
2 5 5
5 2 5
8 1 1
1 8 1
2 6 4
6 2 4
5 5 0
6 3 3
3 6 3
0 5 6
6 4 0
4 6 0
1 2 7
2 1 7
5 5 1
0 8 3
4 6 1
6 4 1
3 3 6
0 3 7
6 1 5
1 6 5
1 8 2
8 1 2
2 4 6
4 2 6
3 7 0
7 3 0
7 1 4
1 7 4
2 7 3
7 2 3
7 3 1
3 7 1
5 5 2
0 9 0
2 2 7
6 4 2
4 6 2
1 5 6
5 1 6
3 1 7
1 3 7
0 9 1
