#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/74/1537457.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_1537457
loop_
_publ_author_name
'Ivanova, A.G.'
'Belokoneva, E.L.'
'Dimitrova, O.V.'
_publ_section_title
;
 New condensed acid diborate Gd H (B2 O5) with a chain radical (B2 B2
 O10): synthesis and crystal structure. Diborates and their structural
 system in terms of the OD theory
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              897
_journal_page_last               904
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'B2 Gd H O5'
_chemical_name_systematic        'Gd H (B2 O5)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.7
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.637
_cell_length_b                   5.54
_cell_length_c                   11.69
_cell_volume                     356.135
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Ivanova_ZNOKAQ_2004_559.cif
_cod_data_source_block           H1B2Gd1O5
_cod_original_cell_volume        356.1353
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H1 B2 Gd1 O5'
_cod_database_code               1537457
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-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
O1 O-2 0.798 0.05 0.561 1 0.0
O2 O-2 0.282 0.198 0.2678 1 0.0
O5 O-2 0.443 0.074 0.8881 1 0.0
H2 H+1 0.53 0.23 0.567 0.5 0.0
Gd1 Gd+3 0.2897 0.1834 0.0645 1 0.0
O3 O-2 0.965 0.198 0.9358 1 0.0
B1 B+3 0.405 0.103 0.3646 1 0.0
H1 H+1 0 0 0.5 1 0.0
O4 O-2 0.438 0.06 0.6771 1 0.0
B2 B+3 0.374 0.139 0.7845 1 0.0
