data_global
_chemical_name_mineral 'Mahnertite'
loop_
_publ_author_name
'Pushcharovsky D Y'
'Zubkova N V'
'Teat S J'
'Maclean E J'
'Sarp H'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 16 
_journal_year 2004
_journal_page_first 687
_journal_page_last 692
_publ_section_title
;
 Crystal structure of mahnertite
;
_database_code_amcsd 0007079
_chemical_formula_sum '(Na3.52 Ca.48) Cu11 As8 O46.5 Cl2.5 H29'
_cell_length_a 10.037
_cell_length_b 10.037
_cell_length_c 23.739
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2391.499
_exptl_crystal_density_diffrn      3.139
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_space_group_symop_operation_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
Na   0.50000   0.00000   0.37000   0.88000   0.02500
Ca   0.50000   0.00000   0.37000   0.12000   0.02500
Cu1   0.50000   0.27070   0.28092   1.00000   0.01640
Cu2   0.00000   0.00000   0.37830   1.00000   0.02010
Cu3   0.18400   0.18400   0.45560   0.12500   0.04700
As   0.20754   0.20754   0.32286   1.00000   0.01430
O1   0.37040   0.17080   0.32350   1.00000   0.02300
O2   0.14000   0.14000   0.26340   1.00000   0.01500
O3   0.13700   0.13700   0.37940   1.00000   0.02200
Wat1   0.34000   0.00000   0.44430   1.00000   0.16000
Wat2   0.50000   0.31000   0.45100   0.25000   0.17000
Wat3   0.50000   0.23000   0.44100   0.25000   0.15000
Wat4   0.62600   0.30500   0.44900   0.12500   0.09000
Cl5   0.50000   0.50000   0.34330   1.00000   0.02600
Cl6   0.00000   0.00000   0.50000   0.50000   0.02800
Wat6   0.00000   0.00000   0.50000   0.50000   0.02800