#------------------------------------------------------------------------------
#$Date: 2015-07-23 06:54:04 +0300 (Thu, 23 Jul 2015) $
#$Revision: 3607 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1000002-test-symop.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_1000002.cif
##_audit_creation_date               99-03-08
_audit_creation_method	'Created with Diamond v2.0'

_audit_creation_date	00-03-27
_audit_update_record	00-03-27
_journal_coden_ASTM	JSSC
_journal_year	2001
_journal_volume	157
_journal_page_first	283
_journal_page_last	288
loop_
_publ_author_name
'G., Vanhoyland'
'F., Bour\'ee'
'M.K., Van Bael'
'J., Mullens and L.C. Van Poucke'

_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_publ_section_comment
;
Corresponding author: G. Vanhoyland
Laboratory of Inorganic and Physical Chemistry
Instituut voor Materiaal Onderzoek
Wetenschapspark 1
3590 Diepenbeek (Belgium)
;
_chemical_formula_sum	'Sr O7 C3 D3'
_chemical_formula_structural	'Sr(DC2O4).0,5(C2O4).D2O'
_chemical_name_common
;
Deuterated acid strontium oxalate
;
_chemical_formula_weight	241.691
_cell_length_a	 6.341(1)
_cell_length_b	16.880(2)
_cell_length_c	 5.7798(8)
_cell_angle_alpha	90.000
_cell_angle_beta	97.60(1)
_cell_angle_gamma	90.000
_cell_volume	613.2(8)
_cell_formula_units_Z	4
_symmetry_int_tables_number	14

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sr	?	1.200
O	?	1.200
C	?	1.200
D	?	1.200
?	?	1.200


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Sr Sr  0.8786(5)  0.4184(2)  0.7385(6) ? 4 e ? d Biso  0.61(5)
O1 O  0.6171(7)  0.2290(3)  0.1597(9) ? 4 e ? d Biso  1.35(8)
O2 O  0.6749(8)  0.2813(3)  0.7532(8) ? 4 e ? d Biso  1.35(8)
Ow3 O  0.8613(7)  0.5630(3)  0.5715(8) ? 4 e ? d Biso  1.12(8)
O4 O  0.7759(6)  0.5072(2)  0.0679(8) ? 4 e ? d Biso  1.14(8)
O5 O  0.5734(7)  0.1682(3)  0.5661(8) ? 4 e ? d Biso  1.19(8)
O6 O  0.5139(7)  0.5549(2)  0.2612(9) ? 4 e ? d Biso  1.45(9)
O7 O  0.6978(8)  0.3493(3)  0.3315(9) ? 4 e ? d Biso  1.58(8)
C1 C  0.6300(6)  0.2384(2)  0.5765(6) ? 4 e ? d Biso  0.71(6)
C2 C  0.5849(5)  0.5177(2)  0.0912(6) ? 4 e ? d Biso  0.49(5)
C3 C  0.6495(6)  0.2790(2)  0.3378(6) ? 4 e ? d Biso  0.69(6)
Dw1 D  0.7804(8)  0.0700(3)  0.0219(9) ? 4 e ? d Biso  2.61(9)
Dw2 D  0.6317(9)  0.1041(3)  0.8019(9) ? 4 e ? d Biso  2.59(9)
D3 D  0.1473(9)  0.2456(3)  0.5027(9) ? 4 e ? d Biso  3.0(1)
max ?  0.7201  0.0273  0.5313 ? 4 e ? d ? ?
min ?  0.8428  0.0280  0.7302 ? 4 e ? d ? ?


