data_global
_chemical_name_mineral 'Claringbullite'
loop_
_publ_author_name
'Burns P C'
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 33 
_journal_year 1995
_journal_page_first 633
_journal_page_last 639
_publ_section_title
;
 Claringbullite: A Cu oxysalt with Cu in trigonal-prismatic coordination
;
_database_code_amcsd 0005432
_chemical_formula_sum 'Cu3.99 H6.71 Cl1.29 O6.71'
_cell_length_a 6.6733
_cell_length_b 6.6733
_cell_length_c 9.185
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 354.235
_exptl_crystal_density_diffrn      3.876
_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 ?
Cu2   0.37110   0.74220   0.75000   0.33000 ?
H   0.12500   0.87500   0.86800   1.00000   0.02000
Cl1   0.66667   0.33333   0.75000   1.00000 ?
O-H2   0.00000   0.00000   0.75000   0.71000 ?
Cl2   0.00000   0.00000   0.75000   0.29000 ?
O1   0.20170   0.79830   0.90820   1.00000 ?
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 0.00910 0.00880 0.02560 0.00440 -0.00300 -0.00610
Cu2 0.00860 0.01240 0.00540 0.00620 0.00000 0.00000
Cl1 0.02350 0.02350 0.02470 0.01180 0.00000 0.00000
O-H2 0.03960 0.03960 0.05150 0.01980 0.00000 0.00000
Cl2 0.03960 0.03960 0.05150 0.01980 0.00000 0.00000
O1 0.00840 0.00840 0.01380 0.00340 -0.00170 0.00170