data_global
_chemical_name_mineral 'Celestine'
loop_
_publ_author_name
'Brigatti M F'
'Galli E'
''
'Medici L'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 61 
_journal_year 1997
_journal_page_first 447
_journal_page_last 451
_publ_section_title
;
 Ba-rich celestine: new data and crystal structure refinement
;
_database_code_amcsd 0014527
_chemical_compound_source 'filling cavities of volcanoclastic rocks, Montecchio Maggiore, Vicenza, Italy'
_chemical_formula_sum '(Sr.87 Ba.13) S O4'
_cell_length_a 8.408
_cell_length_b 5.372
_cell_length_c 6.897
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 311.522
_exptl_crystal_density_diffrn      4.054
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sr   0.18360   0.25000   0.15850   0.87000   0.00836
Ba   0.18360   0.25000   0.15850   0.13000   0.00836
S   0.43770   0.75000   0.18510   1.00000   0.00405
O1   0.59390   0.75000   0.09450   1.00000   0.01900
O2   0.30830   0.75000   0.04370   1.00000   0.01393
O3   0.42200   0.97600   0.31060   1.00000   0.01013
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 0.00494 0.01102 0.00912 0.00000 -0.00038 0.00000
Ba 0.00494 0.01102 0.00912 0.00000 -0.00038 0.00000
S 0.00291 0.00304 0.00595 0.00000 -0.00063 0.00000
O1 0.01140 0.02406 0.02026 0.00000 0.00633 0.00000
O2 0.01013 0.02026 0.01140 0.00000 -0.00506 0.00000
O3 0.01266 0.00545 0.01140 0.00253 -0.00203 -0.00367