#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300003.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_2300003
loop_
_publ_author_name
'Bolte, Michael'
_publ_section_title
;
Twinlaw and hklf5: two programs to cope with non-merohedral twins.
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              162
_journal_page_last               165
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'Sr 2+, 2(H2 P O4 ) -, H2 O'
_chemical_formula_sum            'H6 O9 P2 Sr'
_chemical_formula_weight         299.61
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.560(12)
_cell_angle_beta                 95.542(12)
_cell_angle_gamma                114.013(11)
_cell_formula_units_Z            2
_cell_length_a                   5.7491(8)
_cell_length_b                   6.4104(9)
_cell_length_c                   12.1002(17)
_cell_measurement_temperature    100(2)
_cell_volume                     402.91(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.470
_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               2300003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sr1 0.46262(9) 0.22456(9) 0.38965(4) 0.0133(2) Uani d . 1 . . Sr
O1 0.5920(8) 0.9954(8) 0.2346(4) 0.0179(9) Uani d D 1 . . O
H1A 0.498(14) 0.879(9) 0.190(6) 0.022 Uiso d D 1 . . H
H1B 0.675(15) 1.084(12) 0.190(6) 0.022 Uiso d D 1 . . H
P1 -0.0286(3) 0.7215(3) 0.39972(12) 0.0139(3) Uani d . 1 . . P
P2 0.2259(3) 0.3903(3) 0.12194(12) 0.0145(4) Uani d . 1 . . P
O11 -0.0158(8) 0.9070(8) 0.3165(4) 0.0178(9) Uani d . 1 . . O
O12 -0.2545(8) 0.6643(8) 0.4629(4) 0.0178(9) Uani d . 1 . . O
O13 0.2380(8) 0.8216(7) 0.4615(4) 0.0166(9) Uani d . 1 . . O
O14 -0.0882(8) 0.4897(7) 0.3255(4) 0.0174(9) Uani d . 1 . . O
O21 -0.0721(9) 0.2547(8) 0.0861(4) 0.0203(9) Uani d . 1 . . O
O22 0.3205(8) 0.6205(8) 0.0740(4) 0.0170(9) Uani d . 1 . . O
O23 0.2681(8) 0.4053(8) 0.2479(4) 0.0176(9) Uani d . 1 . . O
O24 0.3581(9) 0.2409(8) 0.0739(4) 0.0211(9) Uani d . 1 . . O
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
Sr1 0.0108(3) 0.0136(3) 0.0145(3) 0.0042(2) 0.0015(2) 0.0009(2)
O1 0.016(2) 0.015(2) 0.020(2) 0.0043(16) 0.0037(16) 0.0021(16)
P1 0.0120(7) 0.0143(7) 0.0139(7) 0.0041(5) 0.0019(5) 0.0003(6)
P2 0.0131(7) 0.0163(7) 0.0138(7) 0.0056(5) 0.0023(5) 0.0012(6)
O11 0.0133(19) 0.017(2) 0.022(2) 0.0047(16) 0.0029(16) 0.0037(17)
O12 0.0127(19) 0.019(2) 0.021(2) 0.0061(16) 0.0028(16) 0.0007(17)
O13 0.0095(19) 0.015(2) 0.021(2) 0.0010(16) 0.0001(16) 0.0016(17)
O14 0.0136(19) 0.0123(19) 0.023(2) 0.0026(16) 0.0033(16) -0.0018(16)
O21 0.017(2) 0.022(2) 0.019(2) 0.0055(17) 0.0008(16) 0.0035(18)
O22 0.014(2) 0.019(2) 0.018(2) 0.0061(17) 0.0042(16) 0.0025(16)
O23 0.017(2) 0.021(2) 0.0147(19) 0.0085(17) 0.0004(16) 0.0013(16)
O24 0.022(2) 0.022(2) 0.024(2) 0.0112(18) 0.0118(18) 0.0026(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O12 2_566 2.464(4) ?
Sr1 O13 2_666 2.485(4) ?
Sr1 O23 . 2.543(4) ?
Sr1 O13 1_545 2.622(4) ?
Sr1 O1 1_545 2.654(5) ?
Sr1 O12 1_655 2.657(5) ?
Sr1 O14 1_655 2.672(4) ?
Sr1 O11 1_545 2.691(4) ?
Sr1 P1 1_655 3.3191(16) ?
Sr1 P1 1_545 3.3308(16) ?
Sr1 Sr1 2_666 4.1423(12) ?
Sr1 Sr1 2_656 4.1648(12) ?
O1 Sr1 1_565 2.654(5) ?
O1 H1A . 0.841(10) ?
O1 H1B . 0.840(10) ?
P1 O13 . 1.496(4) ?
P1 O12 . 1.498(4) ?
P1 O14 . 1.579(4) ?
P1 O11 . 1.589(5) ?
P1 Sr1 1_455 3.3191(16) ?
P1 Sr1 1_565 3.3307(16) ?
P2 O23 . 1.510(4) ?
P2 O22 . 1.525(5) ?
P2 O24 . 1.562(5) ?
P2 O21 . 1.574(5) ?
O11 Sr1 1_565 2.691(4) ?
O12 Sr1 2_566 2.464(4) ?
O12 Sr1 1_455 2.657(5) ?
O13 Sr1 2_666 2.485(4) ?
O13 Sr1 1_565 2.622(4) ?
O14 Sr1 1_455 2.672(4) ?