#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004091.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_9004091
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ferguson, R. B.'
_publ_section_title
;
 Anhydrous sulphates. I: Refinement of the crystal structure of celestite
 with an appendix on the structure of thenardite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              181
_journal_page_last               187
_journal_volume                  13
_journal_year                    1975
_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                   8.360
_cell_length_b                   5.352
_cell_length_c                   6.858
_cell_formula_units_Z            4
_cell_volume                     306.846
_database_code_amcsd             0005112
_exptl_crystal_density_diffrn    3.976
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9004091
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_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
Sr 0.00952 0.01483 0.00796 0.00000 0.00029 0.00000
S 0.00935 0.00644 0.00434 0.00000 0.00026 0.00000
O1 0.01151 0.01512 0.01939 0.00000 0.00929 0.00000
O2 0.01756 0.01570 0.01458 0.00000 -0.00555 0.00000
O3 0.01406 0.00795 0.01592 -0.00243 0.00224 -0.00152
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr 0.18410 0.25000 0.15820
S 0.43790 0.75000 0.18490
O1 0.59700 0.75000 0.09370
O2 0.31010 0.75000 0.04060
O3 0.42190 0.97450 0.31010
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005112
