data_global
_chemical_name_mineral 'Cumengeite'
loop_
_publ_author_name
'Hawthorne F C'
'Groat L A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 50 
_journal_year 1986
_journal_page_first 157
_journal_page_last 162
_publ_section_title
;
 The crystal structure and chemical composition of cumengeite
 Locality: Boleo, Baja California, Mexico
;
_chemical_formula_sum 'Pb21 Cu20 Cl42 (O40 H40)'
_cell_length_a 15.065
_cell_length_b 15.065
_cell_length_c 24.436
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 5545.854
_exptl_crystal_density_diffrn      4.666
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
Pb1   0.00000   0.00000   0.00000   1.00000   0.04000
Pb2   0.00000   0.00000   0.31990   1.00000   0.04600
Pb3   0.27634   0.00000   0.23459   1.00000   0.03900
Pb4   0.19780   0.19780   0.36453   1.00000   0.03800
Pb5   0.50000   0.00000   0.41040   0.50000   0.03900
Cu1   0.25990   0.09620   0.09100   1.00000   0.03400
Cu2   0.26100   0.26100   0.00000   1.00000   0.03700
Cl1   0.13180   0.13180   0.00000   1.00000   0.05100
Cl2   0.38150   0.12690   0.17860   1.00000   0.04500
Cl3   0.00000   0.00000   0.11870   1.00000   0.04700
Cl4   0.16960   0.00000   0.37650   1.00000   0.06100
Cl5   0.12740   0.12740   0.24610   1.00000   0.04900
Cl6   0.37010   0.00000   0.50000   1.00000   0.07200
O-H1   0.30070   0.17620   0.44120   1.00000   0.03200
O-H2   0.18500   0.18500   0.12750   1.00000   0.03800
O-H3   0.21200   0.00000   0.13570   1.00000   0.03900
O-H4   0.32720   0.00000   0.05710   1.00000   0.03700
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
Pb1 0.03700 0.03700 0.04600 0.00000 0.00000 0.00000
Pb2 0.04400 0.04400 0.05100 0.00000 0.00000 0.00000
Pb3 0.03900 0.03700 0.03900 0.00000 0.00000 0.00000
Pb4 0.03800 0.03800 0.03800 -0.00300 -0.00300 -0.00200
Pb5 0.03900 0.03600 0.04000 0.00000 0.00000 0.00000
Cu1 0.03700 0.03100 0.03500 0.00200 0.00500 0.00000
Cu2 0.04000 0.04000 0.03000 0.00000 0.00000 0.00500
Cl1 0.05600 0.05600 0.04000 0.00000 0.00000 -0.02000
Cl2 0.04300 0.05100 0.04200 0.00600 -0.00500 -0.00500
Cl3 0.04100 0.04100 0.05800 0.00000 0.00000 0.00000
Cl4 0.06000 0.03600 0.08600 0.00000 -0.02000 0.00000
Cl5 0.05300 0.05300 0.04200 0.00700 0.00700 0.01400
Cl6 0.04200 0.03400 0.13900 0.00000 0.00000 0.00000
OH1 0.03700 0.03700 0.02200 -0.00400 0.01100 0.00700
OH2 0.04400 0.04400 0.02700 0.00300 0.00300 0.00400
OH3 0.04800 0.02500 0.04300 0.00000 -0.01200 0.00000
OH4 0.03700 0.03500 0.03800 0.00000 0.00300 0.00000