# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Barite'
_chemical_formula_sum 'Ba O4 S'

loop_
_publ_author_name
 'A. A. Colville'
 'K. Staudhammer'
_journal_name_full_name
;
 American Mineralogist
;
_journal_volume 52
_journal_year 1967
_journal_page_first 1877
_journal_page_last 1880
_publ_Section_title
;
 A refinement of the structure of barite
;

# Found in Mineralogy Database, 2012 Found in Mineralogy Database, {Barite},

_aflow_title 'Barite (BaSO$_{4}$, $H0_{2}$) Structure'
_aflow_proto 'AB4C_oP24_62_c_2cd_c'
_aflow_params 'a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '8.884,0.614362899595,0.805155335434,0.8154,0.3419,0.5878,0.6062,0.3192,0.5515,0.437,0.6914,0.4186,0.4702,0.819'
_aflow_Strukturbericht '$H0_{2}$'
_aflow_Pearson 'oP24'

_symmetry_space_group_name_H-M "P 21/n 21/m 21/a"
_symmetry_Int_Tables_number 62
 
_cell_length_a    8.88400
_cell_length_b    5.45800
_cell_length_c    7.15300
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba   4 c 0.81540 0.25000 0.34190 1.00000
O1  O    4 c 0.58780 0.25000 0.60620 1.00000
O2  O    4 c 0.31920 0.25000 0.55150 1.00000
S1  S    4 c 0.43700 0.25000 0.69140 1.00000
O3  O    8 d 0.41860 0.47020 0.81900 1.00000
