#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004562.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_9004562
loop_
_publ_author_name
'Li, Y.'
'Burns, P. C.'
_publ_section_title
;
 Refinement of the structure of bandylite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              713
_journal_page_last               715
_journal_paper_doi               10.2113/gscanmin.38.3.713
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'B Cl Cu H4 O4'
_chemical_name_mineral           Bandylite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.171
_cell_length_b                   6.171
_cell_length_c                   5.587
_cell_formula_units_Z            2
_cell_volume                     212.760
_database_code_amcsd             0005654
_exptl_crystal_density_diffrn    2.776
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Cu B O4 Cl H4'
_cod_database_code               9004562
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x,-z
1/2-y,1/2+x,z
1/2+x,1/2+y,-z
-x,-y,z
-y,x,-z
1/2+y,1/2-x,z
1/2-x,1/2-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
Cu 0.00860 0.00860 0.02450 0.00000 0.00000 0.00000
B 0.00520 0.00520 0.03960 0.00000 0.00000 0.00000
O 0.00780 0.01020 0.01860 -0.00080 -0.00260 -0.00320
Cl 0.01820 0.01820 0.01950 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.00000 0.50000 0.63170 0.01390
B 0.00000 0.00000 0.50000 0.01660
O 0.31340 0.55400 0.65430 0.01220
Cl 0.00000 0.50000 0.14270 0.01870
H 0.15500 0.15000 0.75300 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005654
