#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101154.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_1101154
loop_
_publ_author_name
'Yang, Miao'
'Yu, Jihong'
'Di, Jiancheng'
'Li, Jiyang'
'Chen, Peng'
'Fang, Qianrong'
'Chen, Yan'
'Xu, Ruren'
_publ_section_title
;
 Syntheses, Structures, Ionic Conductivities, and Magnetic Properties of
 Three New Transition-Metal Borophosphates
 Na5(H3O){MII3[B3O3(OH)]3(PO4)6}·2H2O (MII = Mn, Co, Ni)
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3588
_journal_page_last               3593
_journal_paper_doi               10.1021/ic051916f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'B9 H10 Mn3 Na5 O39 P6'
_chemical_formula_weight         1196.96
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.9683(5)
_cell_length_b                   11.9683(5)
_cell_length_c                   12.1303(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1504.76(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.642
_cod_original_formula_sum        'H10 B9 Mn3 Na5 O39 P6'
_cod_database_code               1101154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.5000 0.0122(3) Uani 1 2 d S . .
P1 P 0.18725(13) 0.37876(14) 0.53913(12) 0.0094(3) Uani 1 1 d . . .
O1 O -0.0678(4) 0.5683(4) 0.6517(3) 0.0122(8) Uani 1 1 d . . .
O2 O 0.3155(4) 0.4889(4) 0.5006(4) 0.0179(9) Uani 1 1 d . . .
O3 O 0.0996(4) 0.4227(4) 0.5882(3) 0.0147(9) Uani 1 1 d . . .
O4 O 0.1193(4) 0.2825(4) 0.4427(3) 0.0158(9) Uani 1 1 d . . .
O5 O 0.2029(4) 0.2968(4) 0.6308(3) 0.0132(8) Uani 1 1 d . . .
O6 O -0.1494(6) 0.3726(6) 0.7500 0.0243(15) Uani 1 2 d S . .
O7 O 0.2665(5) 0.1795(5) 0.7500 0.0103(11) Uani 1 2 d S . .
B1 B -0.0949(9) 0.5059(9) 0.7500 0.0124(18) Uani 1 2 d S . .
B2 B 0.2966(6) 0.2502(6) 0.6492(6) 0.0130(12) Uani 1 1 d . . .
Na1 Na 0.0165(4) 0.2869(4) 0.7500 0.0289(9) Uani 1 2 d S . .
Na2 Na -0.3333 0.3333 0.5999(8) 0.024(2) Uani 0.50 3 d SP . .
Na3 Na 0.3333 0.6667 0.5932(8) 0.0207(19) Uani 0.50 3 d SP . .
O1W O 0.0000 0.0000 0.302(2) 0.072(10) Uani 0.50 3 d SP . .
O3W O 0.3333 0.6667 0.7500 0.132(12) Uani 1 6 d S . .
O2W O 0.0000 0.0000 0.5000 0.23(2) Uani 1 6 d S . .
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
Mn1 O3 2.128(4) 7_566 ?
Mn1 O3 2.128(4) . ?
Mn1 O2 2.145(4) 9_556 ?
Mn1 O2 2.145(4) 3_565 ?
Mn1 O1 2.318(4) 7_566 ?
Mn1 O1 2.318(4) . ?
Mn1 Na3 3.635(3) 7_566 ?
Mn1 Na3 3.635(3) . ?
Mn1 Na2 3.661(3) 7_566 ?
Mn1 Na2 3.661(3) . ?
P1 O3 1.511(4) . ?
P1 O2 1.513(4) . ?
P1 O5 1.555(4) . ?
P1 O4 1.556(4) . ?
P1 Na3 3.055(3) . ?
P1 Na1 3.112(3) . ?
P1 Na2 3.428(5) 7_566 ?
O1 B1 1.358(6) . ?
O1 B2 1.505(7) 3_565 ?
O2 Mn1 2.145(4) 2_665 ?
O2 Na3 2.319(6) . ?
O2 Na2 2.367(7) 7_566 ?
O3 Na1 2.422(5) . ?
O3 Na3 2.861(4) . ?
O4 B2 1.476(8) 9_556 ?
O5 B2 1.498(7) . ?
O5 Na1 2.611(5) . ?
O6 B1 1.389(11) . ?
O6 Na1 2.652(8) . ?
O6 Na2 2.711(8) . ?
O6 Na2 2.711(8) 10_557 ?
O7 B2 1.428(7) 10_557 ?
O7 B2 1.428(7) . ?
O7 Na1 2.369(7) 3 ?
B1 O1 1.358(6) 10_557 ?
B1 Na2 3.136(9) . ?
B1 Na2 3.136(9) 10_557 ?
B2 O4 1.476(8) 8_556 ?
B2 O1 1.505(7) 2_665 ?
Na1 O7 2.369(7) 2 ?
Na1 O3 2.422(5) 10_557 ?
Na1 O5 2.611(5) 10_557 ?
Na1 P1 3.112(3) 10_557 ?
Na2 Na3 2.342(13) 7_566 ?
Na2 O2 2.367(7) 9_556 ?
Na2 O2 2.367(7) 8_456 ?
Na2 O2 2.367(7) 7_566 ?
Na2 O6 2.711(8) 3_455 ?
Na2 O6 2.711(8) 2_565 ?
Na2 B1 3.136(9) 3_455 ?
Na2 B1 3.136(9) 2_565 ?
Na2 P1 3.428(5) 9_556 ?
Na2 P1 3.428(5) 8_456 ?
Na3 O3W 1.902(9) . ?
Na3 O2 2.319(6) 3_565 ?
Na3 O2 2.319(6) 2_665 ?
Na3 Na2 2.342(13) 7_566 ?
Na3 O3 2.861(4) 3_565 ?
Na3 O3 2.861(4) 2_665 ?
Na3 P1 3.055(2) 3_565 ?
Na3 P1 3.055(2) 2_665 ?
O1W O1W 1.27(6) 10_556 ?
O3W Na3 1.902(9) 10_557 ?
