data_global
_chemical_name_mineral 'Barite'
loop_
_publ_author_name
'Hill R J'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 15 
_journal_year 1977
_journal_page_first 522
_journal_page_last 526
_publ_section_title
;
 A further refinement of the barite structure
;
_database_code_amcsd 0005144
_chemical_formula_sum 'Ba S O4'
_cell_length_a 8.8842
_cell_length_b 5.4559
_cell_length_c 7.1569
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 346.904
_exptl_crystal_density_diffrn      4.469
_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
Ba   0.18450   0.25000   0.15850
S   0.43730   0.75000   0.19130
O1   0.58900   0.75000   0.10660
O2   0.31830   0.75000   0.05180
O3   0.42040   0.97000   0.31160
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
Ba 0.00920 0.01297 0.00986 0.00000 -0.00097 0.00000
S 0.01040 0.01312 0.00856 0.00000 0.00097 0.00000
O1 0.01160 0.02624 0.02880 0.00000 0.00483 0.00000
O2 0.02799 0.02971 0.01401 0.00000 -0.00548 0.00000
O3 0.01400 0.01463 0.01246 0.00368 -0.00097 -0.00218