#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/17/9001782.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_9001782
loop_
_publ_author_name
'Merlino, S.'
'Pasero, M.'
'Perchiazzi, N.'
'Kampf, A. R.'
_publ_section_title
;
 Laurelite: Its crystal structure and relationship to alpha-PbF2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1277
_journal_page_last               1281
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Cl F6 Pb7'
_chemical_name_mineral           Laurelite
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.267
_cell_length_b                   10.267
_cell_length_c                   3.9844
_cell_formula_units_Z            2
_cell_volume                     363.731
_exptl_crystal_density_diffrn    14.607
_cod_original_formula_sum        'Pb7 Cl F6'
_cod_database_code               9001782
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,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 0.58450 0.69340 0.50000 0.01640
Pb1* 0.57200 0.71000 0.00000 0.05100
Pb2 0.88550 0.59840 0.00000 0.01620
Pb2* 0.85300 0.56800 0.50000 0.00200
Pb3 0.00000 0.00000 0.50000 0.02910
Pb3* 0.00000 0.00000 0.00000 0.04000
Cl1 0.33333 0.66667 0.00000 0.02200
Cl2 0.66667 0.33333 0.50000 0.02200
F1 0.04800 0.62000 0.50000 0.01800
F2 0.60900 0.57000 0.00000 0.02400
F3 0.07900 0.86800 0.00000 0.03900
F4 0.83400 0.72900 0.50000 0.02100
