#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001320.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_9001320
loop_
_publ_author_name
'Kampf, A. R.'
_publ_section_title
;
 Grandreefite, Pb2F2SO4: Crystal structure and relationship to the lanthanide
 oxide sulfates, Ln2O2SO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              278
_journal_page_last               282
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'F2 O4 Pb2 S'
_chemical_name_mineral           Grandreefite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.418
_cell_angle_gamma                90
_cell_length_a                   8.667
_cell_length_b                   4.4419
_cell_length_c                   14.242
_cell_formula_units_Z            4
_cell_volume                     523.147
_database_code_amcsd             0001350
_exptl_crystal_density_diffrn    6.964
_cod_original_formula_sum        'Pb2 S F2 O4'
_cod_database_code               9001320
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.00831 0.00750 0.00486 0.00447 0.00353 0.00092
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.07850 0.50890 0.15480 ?
S 0.25000 0.05000 0.00000 0.00253
F 0.12700 0.96700 0.24700 0.01267
O1 0.11500 0.25200 0.00300 0.01393
O2 0.29900 0.85800 0.09000 0.01393
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001350
