#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000651.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_9000651
loop_
_publ_author_name
'Miyake, M.'
'Minato, I.'
'Morikawa, H.'
'Iwai, S. I.'
_publ_section_title
;
 Crystal structure and sulphate force constants of barite, celestite, and
 anglesite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              506
_journal_page_last               510
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'O4 S Sr'
_chemical_name_mineral           Celestine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.870
_cell_length_b                   8.371
_cell_length_c                   5.355
_cell_formula_units_Z            4
_cell_volume                     307.959
_database_code_amcsd             0000664
_exptl_crystal_density_diffrn    3.962
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9000651
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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 0.00813 0.00816 0.01525 -0.00029 0.00000 0.00000
S 0.00478 0.00816 0.00872 -0.00029 0.00000 0.00000
O1 0.02391 0.00958 0.03341 0.01020 0.00000 0.00000
O2 0.01148 0.01739 0.02470 -0.00903 0.00000 0.00000
O3 0.01219 0.01562 0.01162 -0.00233 -0.00522 0.00023
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr 0.15830 0.18390 0.25000
S 0.18530 0.43820 0.75000
O1 0.09300 0.59420 0.75000
O2 0.04190 0.30750 0.75000
O3 0.31080 0.42170 0.97460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000664
