#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/69/9016952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016952
loop_
_publ_author_name
'Okudera, H.'
_publ_section_title
;
 Relationships among channel typology and atomic displacements in the structures
 of Pb5(BO4)3Cl with B = P (pyromorphite), V (vanadinite), and As (mimetite)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1573
_journal_page_last               1579
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Pingtouling mine, Guangdong, China'
_chemical_formula_sum            'As2.775 Cl O12 P0.036 Pb5'
_chemical_name_mineral           Mimetite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.2396
_cell_length_b                   10.2396
_cell_length_c                   7.4405
_cell_volume                     675.614
_database_code_amcsd             0020251
_exptl_crystal_density_diffrn    7.238
_cod_data_source_file            inputs/fixed/downloads/05/05580.cif
_cod_data_source_block           05580
_cod_original_formula_sum        'Pb5 As2.775 P.036 O12 Cl'
_cod_database_code               9016952
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.02135 0.02135 0.01378 0.01067 0.00000 0.00000
Pb2 0.01208 0.01499 0.04020 0.00697 0.00000 0.00000
As 0.00937 0.00836 0.01448 0.00456 0.00000 0.00000
P 0.00937 0.00836 0.01448 0.00456 0.00000 0.00000
O1 0.02741 0.01786 0.02554 0.01946 0.00000 0.00000
O2 0.01147 0.01104 0.09705 0.00104 0.00000 0.00000
O3 0.08878 0.08173 0.05393 0.07466 -0.05603 -0.05587
Cl 0.02531 0.02531 0.02231 0.01266 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb1 0.33333 0.66667 0.00676 0.99900 0.01900
Pb2 0.25078 0.00402 0.25000 0.99900 0.02200
As 0.40911 0.38452 0.25000 0.92500 0.01100
P 0.40911 0.38452 0.25000 0.01200 0.01100
O1 0.32930 0.49400 0.25000 1.00000 0.02000
O2 0.59860 0.48660 0.25000 1.00000 0.04200
O3 0.36170 0.27210 0.06980 1.00000 0.06100
Cl 0.00000 0.00000 0.00000 1.00000 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020251
