#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014007
loop_
_publ_author_name
'Colville, A. A.'
'Staudhammer, K.'
_publ_section_title
;
 A refinement of the structure of barite
 from Cow Green mine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1877
_journal_page_last               1880
_journal_volume                  52
_journal_year                    1967
_chemical_formula_structural     Ba(SO4)
_chemical_formula_sum            'Ba O4 S'
_chemical_name_mineral           Baryte
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.884
_cell_length_b                   5.458
_cell_length_c                   7.153
_cell_volume                     346.841
_database_code_amcsd             0000164
_exptl_crystal_density_diffrn    4.470
_cod_original_formula_sum        'Ba S O4'
_cod_related_entry               9000159
_cod_database_code               9014007
loop_
_symmetry_equiv_pos_as_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
_atom_site_U_iso_or_equiv
Ba 0.18460 0.25000 0.15810 0.00861
S 0.43700 0.75000 0.19140 0.00469
O1 0.58780 0.75000 0.10620 0.01976
O2 0.31920 0.75000 0.05150 0.02064
O3 0.41860 0.97020 0.31900 0.01077