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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/58/1525813.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_1525813
loop_
_publ_author_name
'Corbel, G.'
'Suard, E.'
'Emery, J.'
'Leblanc, M.'
_publ_section_title
;
 (O H)-F disorder in non-centrosymmetric Zn2 (B O3) (O H)0.75 F0.25: ab
 initio structure determination and NMR study: comparison with tridymite
 and fluoride borates
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              287
_journal_page_last               295
_journal_volume                  315
_journal_year                    2001
_chemical_formula_sum            'B F0.25 H0.75 O3.75 Zn2'
_chemical_name_systematic        'Zn2 (B O3) (O H)0.75 F0.25'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.829
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8738
_cell_length_b                   4.9178
_cell_length_c                   5.7018
_cell_volume                     190.460
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Corbel_JALCEU_2001_1151.cif
_cod_data_source_block           H0.75B1F0.25O3.75Zn2
_cod_original_cell_volume        190.4596
_cod_original_formula_sum        'H0.75 B1 F0.25 O3.75 Zn2'
_cod_database_code               1525813
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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 0.918 0.862 0.35 1 0.0
Zn1 Zn+2 0.145 0 0.552 1 0.0
O2 O-2 0.613 0.482 0.584 0.75 0.0
O3 O-2 0.806 0.277 0.161 1 0.0
H1 H+1 0.533 0.327 0.517 0.75 0.0
B1 B+3 0.212 0.494 0.824 1 0.0
Zn2 Zn+2 0.375 0.983 0.068 1 0.0
O1 O-2 0.643 0.856 0.03 1 0.0
F1 F-1 0.613 0.482 0.584 0.25 0.0
