data_global
_chemical_name_mineral 'Celestine'
loop_
_publ_author_name
'Antao S M'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 661
_journal_page_last 665
_publ_section_title
;
 Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4):
 confirmation of expected variations within SO4 groups
;
_database_code_amcsd 0018844
_chemical_compound_source 'Saxony, Ngar Majunga, Madagascar'
_chemical_formula_sum 'Sr.966 Fe.001 Ba.001 S O4'
_cell_length_a 6.87032
_cell_length_b 8.36030
_cell_length_c 5.34732
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 307.139
_exptl_crystal_density_diffrn      3.912
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sr   0.15826   0.18405   0.25000   0.96600   0.01010
Fe   0.15826   0.18405   0.25000   0.00100   0.01010
Ba   0.15826   0.18405   0.25000   0.00100   0.01010
S   0.18430   0.43880   0.75000   1.00000   0.00890
O1   0.09330   0.59520   0.75000   1.00000   0.01680
O2   0.04010   0.30670   0.75000   1.00000   0.01550
O3   0.31200   0.42230   0.97430   1.00000   0.01120