#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100901.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_8100901
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     'Na Fe(H2 O)2 [B P2 O8] * H2 O'
_chemical_formula_sum            'B Fe Na O11 P2'
_chemical_formula_weight         327.59
_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                   9.467(2)
_cell_length_b                   9.467(2)
_cell_length_c                   15.861(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1231.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.651
_cod_database_code               8100901
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
Na1 Na 0.1950(6) 0.3901(12) 0.2500 0.085(3) Uani 1 6 b d S . .
Fe1 Fe 0.55081(11) 0.1016(2) 0.2500 0.0101(6) Uani 1 6 b d S . .
B1 B 0.8478(9) 0.6955(18) 0.2500 0.010(4) Uani 1 6 b d S . .
P1 P 0.3891(3) 0.1674(3) 0.41538(17) 0.0121(7) Uani 1 12 c d . . .
O1 O 0.2158(8) 0.0203(7) 0.3998(4) 0.0101(17) Uani 1 12 c d . . .
O2 O 0.2949(8) 0.4909(8) 0.1120(4) 0.0164(18) Uani 1 12 c d . . .
O3 O 0.3884(9) 0.3148(8) 0.3807(4) 0.0132(17) Uani 1 12 c d . . .
O4 O 0.4201(7) 0.1820(7) 0.5122(4) 0.0080(15) Uani 1 12 c d . . .
O5 O 0.6199(8) 0.1355(8) 0.1219(4) 0.0120(16) Uani 1 12 c d . . .
O6 O 0.129(2) 0.0000 0.0000 0.143(9) Uani 1 6 a 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
Na1 O2 2.386(7) 10 ?
Na1 O2 2.386(7) . ?
Na1 O5 2.579(10) 11 ?
Na1 O5 2.579(10) 2 ?
Na1 O6 2.591(15) 3 ?
Na1 O6 2.591(15) 2 ?
Na1 Fe1 3.381(4) 2 ?
Na1 Fe1 3.381(4) 6_564 ?
Na1 Na1 4.149(8) 2 ?
Na1 Na1 4.149(8) 6_554 ?
Fe1 O3 2.089(6) 6_554 ?
Fe1 O3 2.089(6) 9_655 ?
Fe1 O5 2.109(6) 10_655 ?
Fe1 O5 2.109(6) . ?
Fe1 O2 2.216(7) 11 ?
Fe1 O2 2.216(7) 2_655 ?
Fe1 Na1 3.381(4) 6_554 ?
Fe1 Na1 3.381(4) 2_655 ?
B1 O1 1.456(11) 6_664 ?
B1 O1 1.456(11) 9_665 ?
B1 O4 1.498(11) 5_664 ?
B1 O4 1.498(11) 8_665 ?
P1 O5 1.496(7) 10_655 ?
P1 O3 1.503(7) . ?
P1 O1 1.552(7) . ?
P1 O4 1.556(6) . ?
O1 B1 1.456(11) 2_545 ?
O2 Fe1 2.216(7) 6_564 ?
O3 Fe1 2.089(6) 2 ?
O4 B1 1.498(11) 3_655 ?
O5 P1 1.496(7) 10_655 ?
O5 Na1 2.579(10) 6_554 ?
O6 Na1 2.591(15) 5_554 ?
O6 Na1 2.591(15) 6_554 ?
