#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/81/9008106.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_9008106
loop_
_publ_author_name
'Garske, D.'
'Peacor, D. R.'
_publ_section_title
;
 Refinement of the structure of celestite SrSO4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              204
_journal_page_last               210
_journal_volume                  121
_journal_year                    1965
_chemical_compound_source
'France Stone Company's quarry near Waterville, Ohio, USA'
_chemical_formula_sum            'O4 S Sr'
_chemical_name_mineral           Celestine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.377
_cell_length_b                   5.350
_cell_length_c                   6.873
_cell_formula_units_Z            4
_cell_volume                     308.027
_database_code_amcsd             0010619
_exptl_crystal_density_diffrn    3.961
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9008106
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Sr 0.18360 0.25000 0.15830 0.00671
S 0.43800 0.75000 0.18800 0.00190
O1 0.60300 0.75000 0.09300 0.00811
O2 0.30500 0.75000 0.03300 0.01925
O3 0.42000 0.97900 0.31200 0.00266
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000250
2 AMCSD 0010619
