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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004681
loop_
_publ_author_name
'Huminicki, D. M. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Hydrogen bonding in the crystal structure of seamanite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              923
_journal_page_last               928
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'B H6 Mn3 O10 P'
_chemical_name_mineral           Seamanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.8231
_cell_length_b                   15.1405
_cell_length_c                   6.6999
_cell_volume                     793.574
_exptl_crystal_density_diffrn    3.119
_[local]_cod_chemical_formula_sum_orig 'Mn3 P B O10 H6'
_cod_database_code               9004681
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn(1) 0.01280 0.01120 0.01030 0.01140 0.00050 0.00000
Mn(2) 0.01430 0.01120 0.00930 0.01160 0.00030 0.00040
P 0.00780 0.00690 0.00780 0.00720 -0.00060 0.00000
B 0.00990 0.00910 0.01390 0.01100 -0.00030 0.00000
O(1) 0.01260 0.01320 0.01450 0.01350 -0.00020 0.00000
O(2) 0.01060 0.01720 0.01280 0.01350 -0.00320 0.00000
O(3) 0.02080 0.01220 0.01150 0.01480 0.00190 -0.00220
O(4) 0.01020 0.01020 0.01580 0.01210 0.00120 0.00930
O(5) 0.01130 0.00900 0.02750 0.01590 0.00020 0.00230
O(6) 0.02470 0.01310 0.01600 0.01790 0.00500 0.00320
O(7) 0.01540 0.01100 0.01430 0.01360 0.00310 -0.00090
O(8) 0.01050 0.01510 0.01300 0.01290 -0.00050 0.01210
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn(1) 0.27819 0.47584 0.25000 1.00000 0.01140
Mn(2) 0.35076 0.64067 0.50166 1.00000 0.01160
P 0.69328 0.55408 0.25000 1.00000 0.00720
B 0.00710 0.31510 0.25000 1.00000 0.01100
O(1) 0.46080 0.36880 0.25000 1.00000 0.01350
O(2) 0.18660 0.61620 0.25000 1.00000 0.01350
O(3) 0.03930 0.40940 0.25000 1.00000 0.01480
O(4) -0.18460 0.30270 0.25000 1.00000 0.01210
O(5) 0.08120 0.27330 0.07340 1.00000 0.01590
O(6) 0.72440 0.49640 0.06460 1.00000 0.01790
O(7) 0.50400 0.58460 0.25000 1.00000 0.01360
O(8) 0.81100 0.63480 0.25000 1.00000 0.01290
H(1) 0.39900 0.31400 0.21800 0.50000 0.04360
H(2) 0.06100 6.62100 0.25000 1.00000 0.03910
H(3) -0.04100 0.44600 0.32700 0.50000 0.04580
H(4) -0.21600 0.24000 0.25000 1.00000 0.07130
H(5) 0.10100 0.31700 -0.03100 1.00000 0.05610
_journal_paper_doi 10.2113/gscanmin.40.3.923