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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002898.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_9002898
loop_
_publ_author_name
'Kampf, A. R.'
'Merlino, S.'
'Pasero, M.'
_publ_section_title
;
 Order-disorder approach to calcioaravaipaite, [PbCa2Al(F,OH)9]:
 The crystal structure of the triclinic MDO polytype
;
_journal_name_full               'American Mineralogist'
_journal_page_first              430
_journal_page_last               435
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al Ca2 F9 Pb'
_chemical_name_mineral           Calcioaravaipaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                98.86
_cell_angle_beta                 96.91
_cell_angle_gamma                90.00
_cell_length_a                   7.722
_cell_length_b                   7.516
_cell_length_c                   12.206
_cell_formula_units_Z            4
_cell_volume                     694.757
_database_code_amcsd             0002987
_exptl_crystal_density_diffrn    4.640
_cod_original_formula_sum        'Pb Ca2 Al F9'
_cod_database_code               9002898
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-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 0.74457 0.52709 0.10749 0.02020
Ca1 0.39250 0.64970 0.61440 0.01200
Ca2 0.89320 0.65760 0.61370 0.01180
Al1 0.25110 0.54530 0.18130 0.01420
F1 0.06730 0.56550 0.26480 0.01700
F2 0.84490 0.89840 0.27490 0.02100
F3 0.14840 0.69810 0.09480 0.03000
F4 0.43190 0.52650 0.10020 0.02200
F5 0.64740 0.85130 0.09300 0.02700
F6 0.34430 0.73710 0.27680 0.01900
F7 0.12730 0.62100 0.49910 0.01200
F8 0.62010 0.63040 0.50530 0.01400
F9 0.68540 0.57140 0.29050 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002987
