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#$Date: 2020-10-02 13:13:00 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/03/8100365.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_8100365
loop_
_publ_author_name
'Mi, Jin-Xiao'
'Huang, Ya-Xi'
'Mao, Shao-yu'
'Borrmann, Horst'
'Zhao, Jing-Tai'
'Kniep, Rüdiger'
_publ_section_title
;
Crystal structure of caesium gallium(III) catena-[monohydrogen-monoborate-
bis(monophosphate)], CsGa[BP₂O₈(OH)]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              171
_journal_page_last               172
_journal_paper_doi               10.1524/ncrs.2003.218.2.171
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'CsGa[BP2 O8 (OH)]'
_chemical_formula_structural     'CsGa[BP2 O8 (OH)]'
_chemical_formula_sum            'B Cs Ga H O9 P2'
_chemical_formula_weight         420.39
_chemical_name_common            'CsGa[BP2 O8 (OH)]'
_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                 103.059(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2586(11)
_cell_length_b                   8.6462(9)
_cell_length_c                   9.6149(13)
_cell_measurement_temperature    295(2)
_cell_volume                     749.78(16)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    3.724
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H1 B1 Cs1 Ga1 O9 P2'
_cod_database_code               8100365
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
Cs1 Cs 0.30327(6) 0.61291(6) 0.44906(5) 0.02188(13) Uani 1 4 e d . . .
Ga1 Ga 0.29621(7) 0.15438(8) 0.57305(7) 0.00693(14) Uani 1 4 e d . . .
P1 P 0.42938(17) 0.07375(18) 0.30050(16) 0.0061(3) Uani 1 4 e d . . .
P2 P 0.08285(18) 0.26885(18) 0.28694(17) 0.0077(3) Uani 1 4 e d . . .
B1 B 0.8407(7) 0.4589(7) 0.1955(7) 0.0063(11) Uani 1 4 e d . . .
O1 O 0.0792(5) 0.0987(5) 0.2361(5) 0.0122(9) Uani 1 4 e d . . .
O2 O 0.4187(5) 0.1657(5) 0.4325(5) 0.0105(8) Uani 1 4 e d . . .
O3 O 0.3077(5) 0.9436(5) 0.2769(5) 0.0120(9) Uani 1 4 e d . . .
O4 O 0.9171(5) 0.3189(5) 0.2568(5) 0.0106(8) Uani 1 4 e d . . .
O5 O 0.1465(5) 0.2822(6) 0.4459(5) 0.0130(9) Uani 1 4 e d . . .
O6 O 0.4021(5) 0.1709(5) 0.1660(5) 0.0104(8) Uani 1 4 e d . . .
O7 O 0.5785(5) 0.9973(5) 0.3123(5) 0.0104(8) Uani 1 4 e d . . .
O8 O 0.1622(5) 0.3713(5) 0.1997(5) 0.0123(9) Uani 1 4 e d . . .
O9 O 0.1767(6) 0.9670(5) 0.4604(5) 0.0118(9) Uani 1 4 e d . . .
H1 H 0.1234 0.9385 0.5114 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
Cs1 O4 3.070(5) 2_655 n
Cs1 O7 3.124(4) 2_645 n
Cs1 O3 3.181(5) 4_576 n
Cs1 O5 3.204(5) . n
Cs1 O2 3.204(5) 3_666 n
Cs1 O6 3.206(5) 2_655 n
Cs1 O6 3.217(5) 4_566 n
Cs1 O8 3.225(5) . n
Cs1 O9 3.289(5) . n
Cs1 O3 3.308(5) . n
Cs1 B1 3.438(6) 2_655 n
Cs1 O1 3.588(5) 2 n
Cs1 H1 3.3924(6) . n
Ga1 O6 1.909(4) 4_566 n
Ga1 O7 1.924(4) 3_666 n
Ga1 O8 1.938(4) 4_566 n
Ga1 O2 1.953(4) . n
Ga1 O5 1.968(5) . n
Ga1 O9 2.117(5) 1_545 n
Ga1 Cs1 4.2663(9) 3_666 n
Ga1 Cs1 4.2789(9) 4_566 n
P1 O7 1.512(5) 1_545 n
P1 O6 1.515(5) . n
P1 O2 1.520(4) . n
P1 O3 1.572(5) 1_545 n
P1 Cs1 3.6882(16) 4_565 n
P1 Cs1 3.8319(16) 2_645 n
P1 Cs1 4.0708(17) 3_666 n
P2 O5 1.513(5) . n
P2 O8 1.518(5) . n
P2 O1 1.549(5) . n
P2 O4 1.557(5) 1_455 n
P2 Cs1 4.0101(17) 2_545 n
B1 O4 1.458(8) . n
B1 O3 1.464(8) 2_645 n
B1 O9 1.473(8) 2_645 n
B1 O1 1.490(8) 2_655 n
B1 Cs1 3.438(6) 2_645 n
O1 B1 1.490(8) 2_645 n
O1 Cs1 3.588(5) 2_545 n
O2 Cs1 3.204(5) 3_666 n
O3 B1 1.464(8) 2_655 n
O3 P1 1.572(5) 1_565 n
O3 Cs1 3.181(5) 4_575 n
O4 P2 1.557(5) 1_655 n
O4 Cs1 3.070(5) 2_645 n
O6 Ga1 1.909(4) 4_565 n
O6 Cs1 3.206(5) 2_645 n
O6 Cs1 3.217(5) 4_565 n
O7 P1 1.512(5) 1_565 n
O7 Ga1 1.924(4) 3_666 n
O7 Cs1 3.124(4) 2_655 n
O8 Ga1 1.938(4) 4_565 n
O9 B1 1.473(8) 2_655 n
O9 Ga1 2.117(5) 1_565 n
O9 H1 0.809(5) . n
