#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010135.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_9010135
loop_
_publ_author_name
'Charkin, D. O.'
'Lightfoot, P.'
_publ_section_title
;Synthesis of novel lead - molybdenum and tungsten oxyhalides with the
 pinalite structure, Pb3MoO5Cl2 and Pb3WO5Br2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1918
_journal_page_last               1921
_journal_paper_doi               10.2138/am.2006.2158
_journal_volume                  91
_journal_year                    2006
_chemical_formula_structural     Pb3MoO5Cl2
_chemical_formula_sum            'Cl2 Mo O5 Pb3'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.0116
_cell_length_b                   13.1149
_cell_length_c                   5.59485
_cell_formula_units_Z            4
_cell_volume                     807.986
_database_code_amcsd             0004256
_exptl_crystal_density_diffrn    7.139
_cod_original_formula_sum        'Pb3 Mo O5 Cl2'
_cod_database_code               9010135
_amcsd_formula_title             Pb3MoO5Cl2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
x,1/2+y,1/2-z
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.46809 0.34936 0.00000 0.00880
Pb2 0.75000 0.39734 0.50000 0.01050
Mo 0.75000 0.23450 0.00000 0.00560
O1 0.63002 0.27023 0.23270 0.00660
O2 0.75000 0.10450 0.00000 0.01590
Cl1 0.50000 0.50000 0.50000 0.02220
Cl2 0.75000 0.47630 0.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004256
