#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/02/5000228.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_5000228
loop_
_publ_author_name
'Dai, Y - S'
'Hughes, J M'
'Moore, P B'
_publ_section_title
;
The crystal structures of mimetite and clinomimetite, Pb5 (As O4)3 Cl
;
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              369
_journal_page_last               376
_journal_volume                  29
_journal_year                    1991
_chemical_formula_sum            'As3 Cl O12 Pb5'
_chemical_name_mineral           Mimetite
_chemical_name_systematic        'Pentalead tris(arsenate) chloride'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_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            2
_cell_length_a                   10.211(1)
_cell_length_b                   10.211(1)
_cell_length_c                   7.4185(40)
_cell_volume                     669.9
_exptl_crystal_density_meas      7.28
_refine_ls_R_factor_all          0.031
_cod_database_code               5000228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 f 0.3333 0.6667 0.5070(2) 1. 0 d
Pb2 Pb2+ 6 h 0.00450(9) 0.25102(9) 0.25 1. 0 d
As1 As5+ 6 h 0.3843(23) 0.4095(2) 0.25 1. 0 d
O1 O2- 6 h 0.494(2) 0.322(2) 0.25 1. 0 d
O2 O2- 6 h 0.485(2) 0.598(2) 0.25 1. 0 d
O3 O2- 12 i 0.268(2) 0.358(2) 0.075(2) 1. 0 d
Cl1 Cl1- 2 b 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
As5+ 5.000
O2- -2.000
Cl1- -1.000