#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/38/8103832.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_8103832
loop_
_publ_author_name
'Colby, M.Y.'
'la Coste, J.B.'
_publ_section_title
;
 The crystal structure of witherite.
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              1
_journal_page_last               7
_journal_volume                  90
_journal_year                    1935
_chemical_formula_sum            'C Ba O3'
_chemical_name_systematic        'Ba (C O3)'
_space_group_IT_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                   5.29
_cell_length_b                   8.85
_cell_length_c                   6.49
_cell_volume                     303.839
_citation_journal_id_ASTM        ZEKGAX
_cod_data_source_file            Colby_ZEKGAX_1935_1509.cif
_cod_data_source_block           C1Ba1O3
_cod_original_cell_volume        303.8391
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'C1 Ba1 O3'
_cod_database_code               8103832
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.25 0.889 0.405 1 0.0
Ba1 Ba+2 0.25 0.417 0.252 1 0.0
O2 O-2 0.452 0.68 0.405 1 0.0
C1 C+4 0.25 0.75 0.405 1 0.0
