data_global
_chemical_name_mineral 'Barite'
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 0018846
_chemical_compound_source 'Elk Creek, South Dakota, USA'
_chemical_formula_sum 'Ba.985 Sr.007 Mg.002 Ca.002 S O4'
_cell_length_a 7.15505
_cell_length_b 8.88101
_cell_length_c 5.45447
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 346.599
_exptl_crystal_density_diffrn      4.447
_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
Ba   0.15803   0.18445   0.25000   0.98500   0.01120
Sr   0.15803   0.18445   0.25000   0.00700   0.01120
Mg   0.15803   0.18445   0.25000   0.00200   0.01120
Ca   0.15803   0.18445   0.25000   0.00200   0.01120
S   0.19161   0.43803   0.75000   1.00000   0.00610
O1   0.10810   0.58740   0.75000   1.00000   0.01780
O2   0.04800   0.31870   0.75000   1.00000   0.01040
O3   0.31010   0.42000   0.96950   1.00000   0.00860