data_16904-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                16904
_audit_creation_date               1980/01/01
_audit_update_record               2007/08/01
_chemical_name_systematic          'Barium Sulfate(VI)'
_chemical_formula_structural       'Ba (S O4)'
_chemical_formula_sum              'Ba1 O4 S1'
_chemical_name_mineral             Barite
_publ_section_title
;
A refinement of the structure of barite
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1967 52 1877 1880 AMMIAY
2 'Phase Transition' 1992 38 127 220 PHTRDP
3 'Journal of Inorganic and Nuclear Chemistry' 1960 13 329 331 JINCAO
_publ_author_name                  'Colville, A.A.;Staudhammer, K.'
_cell_length_a                     8.884(4)
_cell_length_b                     5.458(3)
_cell_length_c                     7.153(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       346.84
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_refine_ls_R_factor_all            0.051
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, y, -z+1/2'
  2	'x, -y+1/2, z'
  3	'-x+1/2, y+1/2, z+1/2'
  4	'-x, -y, -z'
  5	'-x+1/2, -y, z+1/2'
  6	'-x, y+1/2, -z'
  7	'x+1/2, -y+1/2, -z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+	2
O2-	-2
S6+	6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Ba1 Ba2+ 4 c 0.1846(1) 0.25 0.1581(1) 1. 0 0.68(2) 
S1 S6+ 4 c 0.4370(2) 0.75 0.1914(3) 1. 0 0.37(4) 
O1 O2- 4 c 0.5878(6) 0.75 0.1062(10) 1. 0 1.56(15) 
O2 O2- 4 c 0.3192(6) 0.75 0.0515(10) 1. 0 1.63(15) 
O3 O2- 8 d 0.4186(4) 0.9702(5) 0.3190(7) 1. 0 0.85(9) 

#End of data_16904-ICSD


