#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100729.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_8100729
loop_
_publ_author_name
'Mao, Shao-Yu'
'Li, Man-Rong'
'Mi, Jin-Xiao'
'Chen, Hao-Hong'
'Deng, Jin-Feng'
'Zhao, Jing-Tai'
_publ_section_title
;
Crystal structure of ammonium indium di(hydrogenmonophosphate), (NH₄)
In[PO₃(OH)]₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              311
_journal_page_last               312
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         '(NH4 )In[P2 O6 (OH)2 ] '
_chemical_formula_structural     '(NH4) In[P2 O6 (OH)2]'
_chemical_formula_sum            'H6 In N O8 P2'
_chemical_formula_weight         324.82
_chemical_name_common            '(NH4 )In[P2 O6 (OH)2 ]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.205(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6004(4)
_cell_length_b                   8.2820(4)
_cell_length_c                   9.6693(3)
_cell_measurement_temperature    295(2)
_cell_volume                     689.79(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    3.128
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.24676(3) 0.12325(3) 0.51223(3) 0.00789(17) Uani 1 4 e d . . .
P1 P 0.41444(12) 0.43225(13) 0.77202(12) 0.0084(3) Uani 1 4 e d . . .
P2 P 0.01371(12) 0.32133(13) 0.18243(12) 0.0081(3) Uani 1 4 e d . . .
O1 O 0.8596(4) 0.4120(4) 0.1269(4) 0.0141(6) Uani 1 4 e d . . .
O2 O 0.1330(4) 0.4164(4) 0.1544(4) 0.0132(6) Uani 1 4 e d . . .
O3 O 0.3253(4) 0.5985(4) 0.7382(4) 0.0176(7) Uani 1 4 e d . . .
O4 O 0.3561(4) 0.3419(4) 0.6186(4) 0.0140(6) Uani 1 4 e d . . .
O5 O 0.5832(4) 0.4729(4) 0.8240(4) 0.0151(7) Uani 1 4 e d . . .
O6 O 0.3856(4) 0.3405(4) 0.8934(4) 0.0132(6) Uani 1 4 e d . . .
O7 O 0.0632(4) 0.2709(4) 0.3507(4) 0.0121(6) Uani 1 4 e d . . .
O8 O 0.9793(4) 0.1578(4) 0.0873(4) 0.0180(7) Uani 1 4 e d . . .
N1 N 0.6561(5) 0.3845(5) 0.5735(6) 0.0211(9) Uani 1 4 e d . . .
H1 H 0.9924 0.1696 0.0049 0.050 Uiso 1 4 e d . . .
H2 H 0.2644 0.6439 0.6704 0.050 Uiso 1 4 e d . . .
H3 H 0.6525 0.4748 0.5241 0.050 Uiso 1 4 e d . . .
H4 H 0.5792 0.3318 0.5218 0.050 Uiso 1 4 e d . . .
H5 H 0.6630 0.4119 0.6613 0.050 Uiso 1 4 e d . . .
H6 H 0.7198 0.2953 0.5660 0.050 Uiso 1 4 e d . . .
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 O5 2.107(3) 2_646 n
In1 O4 2.118(3) . n
In1 O2 2.125(3) 4_566 n
In1 O6 2.131(3) 4_565 n
In1 O7 2.147(3) . n
In1 O1 2.168(3) 2_645 n
P1 O5 1.507(3) . n
P1 O6 1.522(3) . n
P1 O4 1.530(3) . n
P1 O3 1.577(3) . n
P2 O2 1.510(3) . n
P2 O1 1.529(3) 1_455 n
P2 O7 1.538(3) . n
P2 O8 1.588(4) 1_455 n
O1 P2 1.529(3) 1_655 n
O1 In1 2.168(3) 2_655 n
O2 In1 2.125(3) 4_565 n
O3 H2 0.758(3) . n
O5 In1 2.107(3) 2_656 n
O6 In1 2.131(3) 4_566 n
O8 P2 1.588(4) 1_655 n
O8 H1 0.865(4) . n
N1 H3 0.880(4) . n
N1 H4 0.812(5) . n
N1 H5 0.853(5) . n
N1 H6 0.982(4) . n
