#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100902.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_8100902
loop_
_publ_author_name
'Boy, Insan'
'Schäfer, Gerd'
'Kniep, Rüdiger'
_publ_section_title
;
Crystal structure of sodium iron(II) diaqua catena-[monoboro-diphosphate] 
monohydrate, NaFe(H₂O)₂[BP₂O₈] · H₂O, and of potassium 
iron(II) diaqua catena-[monoboro-diphosphate] hemihydrate, KFe(H₂O)
₂[BP₂O₈] · 0.5H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'K Fe(H2 O)2 [B P2 O8] * 0.5H2 O'
_chemical_formula_sum            'B Fe K O11 P2'
_chemical_formula_weight         343.70
_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                   9.5230(10)
_cell_length_b                   9.5230(10)
_cell_length_c                   15.9980(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1256.4(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.725
_cod_database_code               8100902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'x-y, -y, -z'
'-y, -x, -z+5/6'
'-x, -x+y, -z+2/3'
'-x+y, y, -z+1/2'
'y, x, -z+1/3'
'x, x-y, -z+1/6'
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
K K 0.1835(4) 0.3669(7) 0.2500 0.0740(13) Uani 1 6 b d S . .
Fe Fe 0.55129(7) 0.10257(15) 0.2500 0.0171(3) Uani 1 6 b d S . .
B1 B 0.8477(6) 0.6954(12) 0.2500 0.0138(16) Uani 1 6 b d S . .
P P 0.38823(19) 0.16705(18) 0.41583(10) 0.0140(3) Uani 1 12 c d . . .
O1 O 0.2155(6) 0.0216(6) 0.4014(3) 0.0182(9) Uani 1 12 c d . . .
O2 O 0.2962(7) 0.4936(8) 0.1078(3) 0.0333(14) Uani 1 12 c d . . .
O3 O 0.3867(6) 0.3139(6) 0.3815(3) 0.0204(9) Uani 1 12 c d . . .
O4 O 0.4173(6) 0.1831(5) 0.5126(3) 0.0175(9) Uani 1 12 c d . . .
O5 O 0.6209(6) 0.1361(6) 0.1216(3) 0.0205(10) Uani 1 12 c d . . .
O6 O 0.098(5) 0.098(5) 0.1667 0.130(13) Uiso 0.50 6 a d SP . .
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
K O2 2.546(7) . ?
K O2 2.547(7) 10 ?
K O6 2.62(3) . ?
K O6 2.63(3) 2 ?
K O5 2.742(7) 2 ?
K O5 2.742(7) 11 ?
K O3 3.066(5) . ?
K O3 3.066(5) 10 ?
K O2 3.364(6) 11 ?
K O2 3.364(6) 2 ?
K Fe 3.484(3) 2 ?
K Fe 3.484(3) 6_564 ?
Fe O3 2.107(5) 6_554 ?
Fe O3 2.107(5) 9_655 ?
Fe O5 2.134(4) . ?
Fe O5 2.134(4) 10_655 ?
Fe O2 2.207(6) 2_655 ?
Fe O2 2.207(6) 11 ?
Fe K 3.484(3) 6_554 ?
Fe K 3.484(3) 2_655 ?
B1 O1 1.472(7) 9_665 ?
B1 O1 1.472(7) 6_664 ?
B1 O4 1.484(7) 5_664 ?
B1 O4 1.484(7) 8_665 ?
P O5 1.504(5) 10_655 ?
P O3 1.510(5) . ?
P O1 1.549(5) . ?
P O4 1.567(4) . ?
O1 B1 1.472(7) 2_545 ?
O2 Fe 2.207(6) 6_564 ?
O2 K 3.364(6) 6_554 ?
O3 Fe 2.107(5) 2 ?
O4 B1 1.484(7) 3_655 ?
O5 P 1.504(5) 10_655 ?
O5 K 2.742(7) 6_554 ?
O6 K 2.63(3) 6_554 ?
