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#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009487.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_9009487
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: 2M_1 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        'Laurion, Greece'
_chemical_formula_sum            'Cl4 F H3 O2 Pb3'
_chemical_name_mineral           Fiedlerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.56
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.681
_cell_length_b                   8.043
_cell_length_c                   7.281
_cell_volume                     953.480
_database_code_amcsd             0014505
_exptl_crystal_density_diffrn    5.694
_cod_original_formula_sum        'Pb3 Cl4 F O2 H3'
_cod_database_code               9009487
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.18480 0.12590 0.32520 0.01393 Pb 0
Pb2 0.44730 0.12200 0.27410 0.01431 Pb 0
Pb3 0.45100 0.63000 0.25840 0.01355 Pb 0
Cl1 0.09550 0.36200 0.08200 0.01646 Cl 0
Cl2 0.17250 0.36300 0.63700 0.01646 Cl 0
Cl3 0.09820 0.86200 0.09200 0.01393 Cl 0
Cl4 0.17480 0.86800 0.63400 0.01900 Cl 0
F 0.46700 0.60900 0.61200 0.00760 F 0
O-H 0.47200 0.10500 0.61300 0.01140 O 1
Wat 0.24700 0.61000 0.98700 0.03420 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014505