data_global
_chemical_name_mineral 'Bandylite'
loop_
_publ_author_name
'Li Y'
'Burns P C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 38 
_journal_year 2000
_journal_page_first 713
_journal_page_last 715
_publ_section_title
;
 Refinement of the structure of bandylite
;
_database_code_amcsd 0005654
_chemical_formula_sum 'Cu B O4 Cl H4'
_cell_length_a 6.171
_cell_length_b 6.171
_cell_length_c 5.587
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 212.760
_exptl_crystal_density_diffrn      2.776
_symmetry_space_group_name_H-M 'P 4/n'
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_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_
_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