#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200087.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_2200087
loop_
_publ_author_name
'Yule, Lisa J.'
'Harrison, William T. A.'
_publ_section_title
;
Rubidium zinc phosphate, RbZn~2~(PO~4~)(HPO~4~)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i15
_journal_page_last               i16
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Rb Zn2 (P O4) (H P O4)'
_chemical_formula_moiety         'Rb Zn2 (P O4) (H P O4)'
_chemical_formula_sum            'H O8 P2 Rb Zn2'
_chemical_formula_weight         407.17
_chemical_melting_point          'decomposes before melting'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.6850(10)
_cell_angle_beta                 77.487(2)
_cell_angle_gamma                73.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2605(4)
_cell_length_b                   8.9046(6)
_cell_length_c                   9.7244(7)
_cell_measurement_temperature    298
_cell_volume                     417.89(6)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.236
_[local]_cod_chemical_formula_sum_orig 'H1 O8 P2 Rb1 Zn2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 .0213(3) .0249(3) .0204(3) -.00254(19) -.00519(18) -.00682(19)
Zn1 .0143(3) .0095(3) .0145(3) -.00293(19) -.00087(19) -.00288(19)
Zn2 .0146(3) .0099(3) .0145(3) -.00271(19) -.0024(2) -.00348(19)
P1 .0105(5) .0093(5) .0122(5) -.0012(4) -.0020(4) -.0024(4)
P2 .0122(5) .0116(5) .0126(5) -.0019(4) -.0013(4) -.0026(4)
O1 .0118(16) .032(2) .0200(17) -.0030(14) -.0024(13) -.0016(15)
O2 .0265(19) .0115(15) .0232(18) -.0053(14) -.0108(15) .0019(13)
O3 .0172(15) .0197(17) .0146(15) -.0063(13) .0008(12) -.0098(13)
O4 .0169(17) .0097(15) .036(2) -.0045(13) .0066(15) -.0027(15)
O5 .0137(16) .030(2) .0217(18) -.0059(14) -.0051(14) .0022(15)
O6 .0281(19) .0112(15) .0204(17) .0008(14) -.0048(15) -.0076(13)
O7 .031(2) .0135(16) .0168(16) -.0030(14) -.0091(15) -.0017(13)
O8 .032(2) .0181(17) .0153(16) -.0031(16) .0044(15) -.0072(14)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Rb1 .28901(11) .29634(7) 1.17661(6) .0221 Uani 1.0000
Zn1 .38913(11) .38493(6) .72838(6) .0129 Uani 1.0000
Zn2 .19652(11) .11187(6) .61011(6) .0129 Uani 1.0000
P1 .3293(2) .75607(14) .54989(13) .0108 Uani 1.0000
P2 .8943(2) .24745(14) .88825(13) .0124 Uani 1.0000
O1 .5941(8) .3010(5) .8851(4) .0226 Uani 1.0000
O2 .4221(8) .5971(4) .6508(4) .0202 Uani 1.0000
O3 .4697(7) .2368(4) .5960(4) .0162 Uani 1.0000
O4 .0240(8) .3875(4) .8266(5) .0227 Uani 1.0000
O5 .0478(8) .7773(5) .5228(4) .0228 Uani 1.0000
O6 .3558(8) .8895(4) .6156(4) .0201 Uani 1.0000
O7 .9306(9) .1922(5) 1.0520(4) .0204 Uani 1.0000
O8 1.0324(9) .1039(5) .8154(4) .0231 Uani 1.0000
H1 .9362 .0836 1.0847 .006(13) Uiso 1.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O1 . . 2.936(4) yes
Rb1 O2 . 2_667 2.956(4) yes
Rb1 O4 . 2_567 2.825(4) yes
Rb1 O5 . 2_567 3.096(4) yes
Rb1 O6 . 2_667 2.922(4) yes
Rb1 O7 . 1_455 2.902(4) yes
Rb1 O7 . . 3.275(4) yes
Zn1 O1 . . 1.933(4) yes
Zn1 O2 . . 1.896(4) yes
Zn1 O3 . . 1.965(3) yes
Zn1 O4 . . 1.948(4) yes
Zn2 O3 . . 2.017(4) yes
Zn2 O5 . 2_566 1.914(4) yes
Zn2 O6 . 1_545 1.911(4) yes
Zn2 O8 . 1_455 1.989(4) yes
P1 O2 . . 1.527(4) yes
P1 O3 . 2_666 1.574(4) yes
P1 O5 . . 1.511(4) yes
P1 O6 . . 1.532(4) yes
P2 O1 . . 1.519(4) yes
P2 O4 . 1_655 1.522(4) yes
P2 O7 . . 1.583(4) yes
P2 O8 . . 1.536(4) yes
O7 H1 . . .935 no