data_global
_chemical_name_mineral 'Johillerite'
loop_
_publ_author_name
'Tait K T'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 42 
_journal_year 2004
_journal_page_first 717
_journal_page_last 722
_publ_section_title
;
 Johillerite from Tolbachik, Kamchatka Peninsula, Russia: Crystal-structure
 refinement and chemical composition
;
_database_code_amcsd 0005933
_chemical_compound_source 'Tolbachik, Kamchatka Peninsula, Russia'
_chemical_formula_sum 'Cu1.6 Na.77 Pb.01 Ca.01 K.03 Mg2.09 Fe.25 Al.06 As3 O12'
_cell_length_a 6.7520
_cell_length_b 12.739
_cell_length_c 11.068
_cell_angle_alpha 90
_cell_angle_beta 100.37
_cell_angle_gamma 90
_cell_volume 936.450
_exptl_crystal_density_diffrn      4.299
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+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
Cu2+A1   0.25000   0.00236   0.50000   1.00000   0.01260
NaA2   0.25000   0.00710   0.00000   0.77000   0.03290
Pb2+A2   0.25000   0.00710   0.00000   0.01000   0.03290
CaA2   0.25000   0.00710   0.00000   0.01000   0.03290
KA2   0.25000   0.00710   0.00000   0.03000   0.03290
MgM1   0.25000   0.73963   0.00000   0.79000   0.01700
Cu2+M1   0.25000   0.73963   0.00000   0.21000   0.01700
MgM2   0.08832   0.15530   0.21465   0.65000   0.01380
Cu2+M2   0.08832   0.15530   0.21465   0.19500   0.01380
Fe3+M2   0.08832   0.15530   0.21465   0.12500   0.01380
AlM2   0.08832   0.15530   0.21465   0.03000   0.01380
As5+T1   0.25000   0.28556   0.00000   1.00000   0.01089
As5+T2   0.10551   0.88564   0.23053   1.00000   0.01094
O1   0.05370   0.00302   0.16790   1.00000   0.01710
O2   0.30300  -0.10913   0.61610   1.00000   0.01440
O3   0.15640   0.37986  -0.10620   1.00000   0.01290
O4   0.27830   0.82990   0.15880   1.00000   0.01450
O5  -0.10340   0.81130   0.21560   1.00000   0.01410
O6   0.43940   0.21446  -0.03740   1.00000   0.01310
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
Cu2+A1 0.02060 0.00600 0.01110 0.00000 0.00210 0.00000
NaA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000
Pb2+A2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000
CaA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000
KA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000
MgM1 0.02120 0.01550 0.01310 0.00000 -0.00010 0.00000
Cu2+M1 0.02120 0.01550 0.01310 0.00000 -0.00010 0.00000
MgM2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100
Cu2+M2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100
Fe3+M2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100
AlM2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100
As5+T1 0.01570 0.00730 0.01060 0.00000 0.00495 0.00000
As5+T2 0.01500 0.00780 0.01050 -0.00062 0.00335 -0.00067
O1 0.02320 0.00750 0.02090 0.00260 0.00480 0.00110
O2 0.02330 0.00970 0.00930 -0.00040 0.00080 0.00090
O3 0.01940 0.00750 0.01100 0.00290 0.00090 0.00100
O4 0.01740 0.01180 0.01520 0.00020 0.00560 -0.00290
O5 0.01690 0.01240 0.01370 -0.00410 0.00460 -0.00180
O6 0.01800 0.01170 0.01030 0.00190 0.00460 -0.00090