data_global
_chemical_name_mineral 'Celestine'
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
'Downs R T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 36 
_journal_year 1998
_journal_page_first 1053
_journal_page_last 1060
_publ_section_title
;
 Rigid-body character of the SO4 groups in celestine, anglesite and
 barite
;
_database_code_amcsd 0005557
_chemical_formula_sum 'Sr S O4'
_cell_length_a 6.8671
_cell_length_b 8.3545
_cell_length_c 5.3458
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 306.695
_exptl_crystal_density_diffrn      3.978
_symmetry_space_group_name_H-M 'P b n m'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr   0.15818   0.18395   0.25000
S   0.18505   0.43797   0.75000
O1   0.09230   0.59520   0.75000
O2   0.04180   0.30710   0.75000
O3   0.31070   0.42220   0.97440
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 0.01005 0.00757 0.01681 0.00026 0.00000 0.00000
S 0.00797 0.00762 0.00896 -0.00014 0.00000 0.00000
O1 0.01950 0.01190 0.02990 0.00840 0.00000 0.00000
O2 0.01260 0.01610 0.02100 -0.00660 0.00000 0.00000
O3 0.01380 0.01560 0.01160 -0.00110 -0.00400 0.00060