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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009486.cif $
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#
# 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_9009486
loop_
_publ_author_name
'Merlino, S.'
'Pasero, M.'
'Perchiazzi, N.'
_publ_section_title
;
 Fiedlerite: revised chemical formula
 [Pb3Cl4F(OH)*H2O], OD description and crystal
 structure refinement of the two MDO polytypes
 Note: 1A polytype
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              69
_journal_page_last               78
_journal_paper_doi               10.1180/minmag.1994.058.390.07
_journal_volume                  58
_journal_year                    1994
_chemical_compound_source        'Baratti, Italy'
_chemical_formula_sum            'Cl4 F H3 O2 Pb3'
_chemical_name_mineral           Fiedlerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.96
_cell_angle_beta                 102.05
_cell_angle_gamma                103.45
_cell_length_a                   8.574
_cell_length_b                   8.045
_cell_length_c                   7.276
_cell_volume                     476.758
_database_code_amcsd             0014504
_exptl_crystal_density_diffrn    5.694
_cod_original_formula_sum        'Pb3 Cl4 F O2 H3'
_cod_database_code               9009486
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.37000 0.21450 0.32510 0.01621
Pb2 0.89540 0.35210 0.27270 0.01368
Pb3 0.90110 0.84630 0.25950 0.01381
Cl1 0.19200 0.42100 0.08300 0.01773
Cl2 0.34500 0.45900 0.63400 0.01900
Cl3 0.19500 0.92300 0.09000 0.01773
Cl4 0.34900 0.96600 0.63600 0.02153
F 0.93100 0.85700 0.61100 0.01646
O-H 0.94700 0.36100 0.61300 0.00760
Wat 0.50500 0.75300 0.99500 0.02280