#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100230.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_8100230
loop_
_publ_author_name
'Ewald, Bastian'
'Prots, Yurii'
'Menezes, Prashanth'
'Kniep, Rüdiger'
_publ_section_title
;
Crystal structure of diaqua-indium catena-monoboro-bisphosphate monohydrate, 
In(H₂O)₂[BP₂O₈] · H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              351
_journal_page_last               352
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'B H6 In O11 P2'
_chemical_formula_weight         369.62
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.5700(6)
_cell_length_b                   9.5700(6)
_cell_length_c                   15.8695(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1258.69(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.926
_cod_original_formula_sum        'H6 B In O11 P2'
_cod_database_code               8100230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+5/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
'-x, -x+y, -z+2/3'
'-y, x-y, z+1/3'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'-x+y, -x, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.444480(13) 0.555520(13) 0.4167 0.01012(5) Uani 1 6 b d S . .
P1 P 0.21094(7) 0.37881(6) 0.58282(4) 0.00942(10) Uani 1 12 c d . . .
O1 O 0.2327(2) 0.4082(2) 0.67966(10) 0.0115(3) Uani 1 12 c d . . .
O2 O 0.1866(2) 0.2091(2) 0.56498(11) 0.0123(3) Uani 1 12 c d . . .
O3 O 0.3664(2) 0.5079(2) 0.54376(11) 0.0170(3) Uani 1 12 c d . . .
O4 O 0.0612(2) 0.3773(3) 0.55208(12) 0.0185(4) Uani 1 12 c d . . .
B1 B 0.2971(4) 0.1486(2) 0.5833 0.0086(5) Uani 1 6 b d S . .
O5 O 0.5106(4) 0.8018(3) 0.45037(18) 0.0309(5) Uani 1 12 c d D . .
H51 H 0.555(9) 0.833(10) 0.487(3) 0.11(2) Uiso 1 12 c d D . .
H52 H 0.450(7) 0.818(9) 0.462(5) 0.11(2) Uiso 1 12 c d D . .
O6 O 0.8349(12) 0.0000 0.5000 0.156(6) Uani 1 6 a d SD . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O4 2.1063(19) 5_666 ?
In1 O4 2.1063(19) 10_554 ?
In1 O3 2.1198(17) . ?
In1 O3 2.1198(17) 3_665 ?
In1 O5 2.180(2) . ?
In1 O5 2.180(2) 3_665 ?
P1 O4 1.5068(19) . ?
P1 O3 1.5117(19) . ?
P1 O2 1.5471(19) . ?
P1 O1 1.5574(17) . ?
O1 B1 1.472(3) 4_556 ?
O2 B1 1.467(3) . ?
O4 In1 2.1063(19) 5_566 ?
B1 O2 1.467(3) 7_556 ?
B1 O1 1.472(3) 10_554 ?
B1 O1 1.472(3) 4_556 ?
O5 H51 0.69(2) . ?
O5 H52 0.70(2) . ?
