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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000033.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_1000033
loop_
_publ_author_name
'de Villiers, J P R'
_publ_section_title
;
Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               766
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'from Anglesarke, Lancashire, England'
_chemical_formula_structural     'Ba C O3'
_chemical_formula_sum            'C Ba O3'
_chemical_name_mineral           Witherite
_chemical_name_systematic        'Barium carbonate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3126(5)
_cell_length_b                   8.8958(5)
_cell_length_c                   6.4284(5)
_cell_volume                     303.8
_refine_ls_R_factor_all          0.033
_[local]_cod_chemical_formula_sum_orig 'Ba C O3'
_cod_database_code               1000033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-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
Ba1 Ba2+ 4 c 0.25 0.41631(5) 0.7549(2) 1. 0 d
C1 C4+ 4 c 0.25 0.7570(12) -0.0810(26) 1. 0 d
O1 O2- 4 c 0.25 0.9011(8) -0.0878(19) 1. 0 d
O2 O2- 8 d 0.4595(10) 0.6839(6) -0.0790(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
C4+ 4.000
O2- -2.000