data_global
_chemical_name_mineral 'Barite'
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
'Downs R T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 36 
_journal_year 1998
_journal_page_first 1053
_journal_page_last 1060
_publ_section_title
;
 Rigid-body character of the SO4 groups in celestine, anglesite and
 barite
;
_chemical_formula_sum 'Ba S O4'
_cell_length_a 7.1540
_cell_length_b 8.8790
_cell_length_c 5.4540
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 346.440
_exptl_crystal_density_diffrn      4.475
_symmetry_space_group_name_H-M 'P b n m'
loop_
_symmetry_equiv_pos_as_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
Ba   0.15842   0.18453   0.25000
S   0.19082   0.43749   0.75000
O1   0.10720   0.58700   0.75000
O2   0.04980   0.31760   0.75000
O3   0.31180   0.41940   0.97040
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 0.01025 0.00843 0.01298 -0.00048 0.00000 0.00000
S 0.00910 0.00840 0.00930 0.00033 0.00000 0.00000
O1 0.02660 0.01310 0.02800 0.01050 0.00000 0.00000
O2 0.01170 0.02090 0.02020 -0.00670 0.00000 0.00000
O3 0.01490 0.01490 0.01030 -0.00200 -0.00280 0.00080

