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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/1/53/70/1537076.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_1537076
loop_
_publ_author_name
'Kritikos, M.'
'Wikstad, E.'
'Wallden, K.'
_publ_section_title
;
 Hydrothermal syntheses, characterization and magnetic properties of three
 isostructural chain borophosphates; N H4 M(III) (B P2 O8 (O H)) with M =
 V or Fe and N H4 (Fe(III)0.53 V(III)0.47) (B P2 O8 (O H))
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              649
_journal_page_last               658
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'B H5 N O9 P2 V'
_chemical_name_systematic        '(N H4) V (B P2 O8 (O H))'
_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                 102.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4253
_cell_length_b                   8.2691
_cell_length_c                   9.6969
_cell_volume                     738.528
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Kritikos_SSSCFJ_2001_56.cif
_cod_data_source_block           H5B1N1O9P2V1
_cod_original_cell_volume        738.5283
_cod_original_formula_sum        'H5 B1 N1 O9 P2 V1'
_cod_database_code               1537076
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
H3 H+1 0.187 0.52 0.505 1 0.0
V1 V+3 0.21327 0.14884 0.4325 1 0.0
O5 O-2 0.3687 0.2755 0.5592 1 0.0
O1 O-2 0.112 0.3447 0.3452 1 0.0
H1 H+1 -0.379 0.089 0.508 1 0.0
H4 H+1 0.183 0.555 0.668 1 0.0
H2 H+1 0.132 0.654 0.544 1 0.0
O3 O-2 0.0758 0.0065 0.3073 1 0.0
N1 N-3 0.1791 0.5964 0.5615 1 0.0
H5 H+1 -0.278 0.377 0.423 1 0.0
O8 O-2 0.4088 0.4196 0.2642 1 0.0
O2 O-2 0.0894 0.1658 0.5784 1 0.0
O4 O-2 0.3476 0.1281 0.2996 1 0.0
O9 O-2 0.5892 0.2107 0.255 1 0.0
P1 P+5 0.07568 0.437 0.20548 1 0.0
P2 P+5 0.42237 0.24227 0.21707 1 0.0
O6 O-2 0.3173 -0.0522 0.5359 1 0.0
O7 O-2 0.1857 0.5815 0.2191 1 0.0
B1 B+3 0.3336 -0.0624 0.6919 1 0.0
