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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/39/8103936.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_8103936
loop_
_publ_author_name
'Hauf, C.'
'Kniep, R.'
_publ_section_title
;
 Crystal structure of catena-(monoboro-mono-dihydrogendiborate
 monophosphate), (NH4)2(B3PO7(OH)2) O
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              705
_journal_page_last               706
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'B3 H10 N2 O9 P'
_chemical_name_systematic        '(N H4)2 (B3 P O7 (O H)2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.604
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.426
_cell_length_b                   12.772
_cell_length_c                   16.082
_cell_volume                     893.572
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Hauf_ZEKRDZ_1996_1914.cif
_cod_data_source_block           H10B3N2O9P1
_cod_original_cell_volume        893.5723
_cod_original_formula_sum        'H10 B3 N2 O9 P1'
_cod_database_code               8103936
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_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.5881 0.4442 0.1621 1 0.0
O9 O-2 0.0506 0.5196 0.2391 1 0.0
O6 O-2 0.3711 0.1293 0.3178 1 0.0
B1 B+3 0.3496 0.4578 0.0964 1 0.0
B3 B+3 0.5722 0.1439 0.3906 1 0.0
O8 O-2 0.2566 0.3803 0.3437 1 0.0
P1 P+5 0.2813 0.4939 0.3213 1 0.0
O3 O-2 0.1853 0.3758 0.0587 1 0.0
N2 N-3 0.1507 0.7618 0.2728 1 0.0
B2 B+3 0.2941 0.0291 0.2796 1 0.0
O1 O-2 0.3981 0.0192 0.2001 1 0.0
O7 O-2 0.2419 0.5678 0.3921 1 0.0
O2 O-2 0.2823 0.5592 0.0651 1 0.0
O5 O-2 0.6522 0.2412 0.4226 1 0.0
N1 N-3 0.1975 0.1421 0.0217 1 0.0
