data_global
_chemical_name_mineral 'Barite'
loop_
_publ_author_name
'Miyake M'
'Minato I'
'Morikawa H'
'Iwai S I'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 506
_journal_page_last 510
_publ_section_title
;
 Crystal structure and sulphate force constants of barite, celesite, and
 anglesite
;
_database_code_amcsd 0000662
_chemical_formula_sum 'Ba S O4'
_cell_length_a 7.157
_cell_length_b 8.884
_cell_length_c 5.457
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 346.971
_exptl_crystal_density_diffrn      4.468
_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
Ba   0.15850   0.18450   0.25000
S   0.19110   0.43750   0.75000
O1   0.10600   0.58780   0.75000
O2   0.04940   0.31770   0.75000
O3   0.31140   0.41990   0.97020
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 0.01090 0.01080 0.01312 -0.00064 0.00000 0.00000
S 0.00960 0.01120 0.00935 -0.00032 0.00000 0.00000
O1 0.02335 0.01719 0.02565 0.00837 0.00000 0.00000
O2 0.01012 0.03519 0.02112 -0.00966 0.00000 0.00000
O3 0.01401 0.01919 0.01071 -0.00097 -0.00237 0.00025