#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004788.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_9004788
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Pilati, T.'
_publ_section_title
;
 The crystal structure of orlandiite, Pb3Cl4(SeO3).H2O, a complex case
 of twinning and disorder
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1147
_journal_page_last               1153
_journal_paper_doi               10.2113/gscanmin.41.5.1147
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Cl2 H O2 Pb1.5 Se0.5'
_chemical_name_mineral           Orlandiite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.58
_cell_angle_beta                 71.84
_cell_angle_gamma                75.13
_cell_formula_units_Z            4
_cell_length_a                   8.136
_cell_length_b                   8.430
_cell_length_c                   9.233
_cell_volume                     529.293
_database_code_amcsd             0005881
_exptl_crystal_density_diffrn    5.700
_cod_original_formula_sum        'Pb1.5 Se.5 Cl2 O2 H'
_cod_database_code               9004788
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb3 0.56890 0.60620 0.75530 0.75000 0.03840 Pb 0
Pb'3 0.56890 0.10480 0.75430 0.25000 0.05490 Pb 0
Se(a) 0.49040 0.86850 0.38600 0.37500 0.01150 Se 0
Se(b) 0.49260 0.75320 0.38500 0.37500 0.01280 Se 0
Se'(a) 0.50420 0.64130 0.61780 0.12500 0.02530 Se 0
Se'(b) 0.51280 0.74430 0.61670 0.12500 0.02180 Se 0
Pb1 0.11376 -0.00862 0.71741 1.00000 0.02380 Pb 0
Pb2 0.12075 0.48200 0.71678 1.00000 0.02470 Pb 0
Cl1 0.19243 0.09558 0.96161 1.00000 0.02510 Cl 0
Cl2 0.19225 0.60008 0.95409 1.00000 0.02220 Cl 0
Cl3 -0.13721 0.33192 0.65464 1.00000 0.02370 Cl 0
Cl4 0.13242 0.16944 0.34662 1.00000 0.02210 Cl 0
Wat 0.49920 0.75550 0.99670 1.00000 0.06680 O 2
O1a 0.67100 0.74150 0.43320 1.00000 0.03620 O 0
O2a 0.57420 0.06380 0.33430 0.50000 0.02670 O 0
O2b 0.56570 0.56530 0.33470 0.50000 0.01180 O 0
O3a 0.36850 0.81440 0.57990 0.50000 0.02390 O 0
O3b 0.36610 0.67070 0.57960 0.50000 0.02810 O 0
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
;
2023-05-10T18:49:35+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 0005881
