#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100726.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_8100726
loop_
_publ_author_name
'Mi, Jin-Xiao'
'Deng, Jin-Feng'
'Mao, Shao-Yu'
'Huang, Ya-Xi'
'Borrmann, Horst'
'Zhao, Jing-Tai'
_publ_section_title
;
 Crystal structure of dilithium indium (monophosphate-
 monohydrogenmonophosphate), Li₂In[(PO₄)(HPO₄)]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              307
_journal_page_last               308
_journal_paper_doi               10.1524/ncrs.2002.217.1.307
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Li2 In[P2 O7 (OH)]'
_chemical_formula_structural     'Li2 In[(PO4 )(HPO4)]'
_chemical_formula_sum            'H In Li2 O8 P2'
_chemical_formula_weight         319.65
_chemical_name_common            'Li2 In[(PO4 )(HPO4)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.466(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8345(7)
_cell_length_b                   8.2360(10)
_cell_length_c                   7.7276(11)
_cell_measurement_temperature    295(2)
_cell_volume                     299.23(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    3.548
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H1 In1 Li2 O8 P2'
_cod_database_code               8100726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.5000 0.5000 0.0000 0.00776(15) Uani 1 2 b d S . .
P1 P 0.86164(18) 0.65248(10) 0.72863(11) 0.0055(2) Uani 1 4 e d . . .
Li1 Li 0.3903(15) 0.8665(8) 0.8416(9) 0.0179(13) Uani 1 4 e d . . .
O1 O 0.6358(5) 0.6794(3) 0.8359(3) 0.0090(5) Uani 1 4 e d . . .
O2 O 0.9931(5) 0.8131(3) 0.6912(3) 0.0094(5) Uani 1 4 e d . . .
O3 O 0.0902(5) 0.5373(3) 0.8302(3) 0.0098(5) Uani 1 4 e d . . .
O4 O 0.7346(5) 0.5698(3) 0.5475(3) 0.0125(5) Uani 1 4 e d . . .
H1 H 0.5710 0.5190 0.5180 0.05 Uiso 0.50 4 e d P . .
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 O3 2.129(3) 3_666 n
In1 O3 2.129(3) 1_554 n
In1 O2 2.140(2) 2_645 n
In1 O2 2.140(2) 4_575 n
In1 O1 2.147(2) 1_554 n
In1 O1 2.147(2) 3_666 n
In1 Li1 3.069(7) 2_545 n
In1 Li1 3.069(7) 4_675 n
In1 Li1 3.254(7) 3_666 n
In1 Li1 3.254(7) 1_554 n
P1 O2 1.524(2) . n
P1 O3 1.527(3) 1_655 n
P1 O1 1.533(2) . n
P1 O4 1.549(3) . n
P1 Li1 2.754(7) 2_646 n
P1 Li1 3.030(7) 4_675 n
P1 Li1 3.059(7) 1_655 n
Li1 O1 1.951(7) . n
Li1 O3 1.952(7) 2_556 n
Li1 O4 1.983(7) 4_576 n
Li1 O2 2.047(8) 1_455 n
Li1 O4 2.471(8) 2_656 n
Li1 P1 2.754(7) 2_656 n
Li1 P1 3.030(7) 4_576 n
Li1 P1 3.059(7) 1_455 n
Li1 In1 3.069(7) 2 n
Li1 In1 3.254(7) 1_556 n
Li1 Li1 3.278(14) 3_677 n
O1 In1 2.147(2) 1_556 n
O2 Li1 2.047(8) 1_655 n
O2 In1 2.140(2) 2_655 n
O3 P1 1.527(3) 1_455 n
O3 Li1 1.952(7) 2_546 n
O3 In1 2.129(2) 1_556 n
O4 Li1 1.983(7) 4_675 n
O4 Li1 2.471(8) 2_646 n
O4 H1 0.878(2) . n
