data_global
_chemical_name_mineral 'Buttgenbachite'
loop_
_publ_author_name
'Hibbs D E'
'Leverett P'
'Williams P A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 67 
_journal_year 2003
_journal_page_first 47
_journal_page_last 60
_publ_section_title
;
 A single crystal X-ray study of a sulphate-bearing buttgenbachite,
 Cu36Cl7.8(NO3)1.3(SO4)0.35(OH)62.2*5.2H2O, and a re-examination
 of the crystal chemistry of the buttgenbachite-connellite series
 Note: T = 100 K
;
_database_code_amcsd 0018302
_chemical_compound_source 'Likasi, Democratic Republic of Congo'
_chemical_formula_sum 'Cu18 Cl3.9 O36.36 N.66 S.18 H34.32'
_cell_length_a 15.739
_cell_length_b 15.739
_cell_length_c 9.127
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1958.001
_exptl_crystal_density_diffrn      3.245
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1   0.50000   0.00000   0.00000   1.00000   0.01000
Cu2   0.20130   0.00000   0.00000   1.00000   0.01100
Cu3   0.33600   0.16800   0.75000   1.00000   0.00800
Cu4   0.35900   0.01750   0.25000   1.00000   0.00900
Cl3   0.00000   0.00000   0.00000   0.60000   0.01600
Cl1   0.27720   0.13860   0.25000   1.00000   0.01400
O-H1   0.45050   0.36990   0.08990   1.00000   0.01100
O-H2   0.07500  -0.07500   0.09850   1.00000   0.02100
O-H3   0.67430   0.74430   0.10940   1.00000   0.01000
O-H4   0.44440   0.55560   0.25000   1.00000   0.02900
Wat1   0.50700   0.25360   0.75000   0.18000   0.02600
N1   0.66667   0.33333   0.25000   0.18000   0.02200
Cl4   0.66667   0.33333   0.25000   0.30000   0.02200
O1a   0.62220   0.37780   0.25000   0.18000   0.01700
O1b   0.61530   0.38470   0.25000   0.18000   0.01700
S1   0.66667   0.33333   0.30400   0.09000   0.02000
O1c   0.66667   0.33333   0.03200   0.09000   0.02000
N2   0.66667   0.33333   0.08600   0.24000   0.02200
Wat2   0.66667   0.33333   0.08600   0.06000   0.02200
O2   0.71130   0.28870   0.08600   0.24000   0.02200
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
Cu1 0.00800 0.01100 0.01200 0.00500 -0.00100 -0.00200
Cu2 0.01100 0.00900 0.01100 0.00400 0.00100 0.00200
Cu3 0.01100 0.00700 0.00800 0.00600 0.00000 0.00000
Cu4 0.00700 0.00900 0.00800 0.00200 0.00000 0.00000
Cl3 0.01400 0.01400 0.02000 0.00700 0.00000 0.00000
Cl1 0.01500 0.01100 0.01600 0.00800 0.00000 0.00000
O-H1 0.01000 0.01000 0.01100 0.00500 0.00100 0.00100
O-H2 0.01400 0.01400 0.02300 -0.00100 0.00500 -0.00500
O-H3 0.01200 0.01000 0.01000 0.00600 0.00100 0.00100
O-H4 0.04600 0.04600 0.01500 0.04000 0.00000 0.00000