data_global
_chemical_name_mineral 'Celestine'
loop_
_publ_author_name
'Hawthorne F C'
'Ferguson R B'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 13 
_journal_year 1975
_journal_page_first 181
_journal_page_last 187
_publ_section_title
;
 Anhydrous sulphates. I: Refinement of the crystal structure of celestite
 with an appendix on the structure of thenardite
;
_database_code_amcsd 0005112
_chemical_formula_sum 'Sr S O4'
_cell_length_a 8.360
_cell_length_b 5.352
_cell_length_c 6.858
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 306.846
_exptl_crystal_density_diffrn      3.976
_symmetry_space_group_name_H-M 'P n m a'
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
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_
_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