#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000042
loop_
_publ_author_name
'Simonov, M A'
'Troyanov, S I'
_journal_name_full               'Vestnik Moskovskogo Universiteta, Geologiya'
_journal_page_first              77
_journal_page_last               79
_journal_volume                  1987
_journal_year                    1987
_chemical_name_mineral           Celestine
_chemical_name_systematic        'Strontium sulfate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   8.389(4)
_cell_length_b                   5.365(3)
_cell_length_c                   6.885(3)
_cell_volume                     309.9
_refine_ls_R_factor_all          0.027
_cod_database_code               5000042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
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_calc_flag
Sr1 Sr2+ 4 c 0.18389(5) 0.25 0.15831(6) 1. 0 d
S1 S6+ 4 c 0.4381(1) 0.75 0.1852(1) 1. 0 d
O1 O2- 4 c 0.5942(4) 0.75 0.0941(5) 1. 0 d
O2 O2- 4 c 0.3079(4) 0.75 0.0414(5) 1. 0 d
O3 O2- 8 d 0.4223(3) 0.9752(5) 0.3099(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
S6+ 6.000
O2- -2.000
