data_global
_chemical_name_mineral 'Leightonite'
loop_
_publ_author_name
'Menchetti S'
'Bindi L'
'Bonazzi P'
'Olmi F'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 721
_journal_page_last 725
_publ_section_title
;
 Disordered distribution of Cu in the crystal structure of leightonite,
 K2Ca2Cu(SO4)4.2H2O
 Note: H-positions estimated by Kurt Mereiter
;
_database_code_amcsd 0002814
_chemical_compound_source 'Chuquicamata, Chile'
_chemical_formula_sum 'K O9 Ca Cu.5 S2 H2'
_cell_length_a 11.654
_cell_length_b 7.497
_cell_length_c 10.097
_cell_angle_alpha 90
_cell_angle_beta 125.21
_cell_angle_gamma 90
_cell_volume 720.776
_exptl_crystal_density_diffrn      2.959
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
K   0.58890   0.62230   0.42640   0.50000   0.01820
Ow   0.58890   0.62230   0.42640   0.50000   0.01820
Ca   0.50000   0.12610   0.25000   1.00000   0.01120
Cu1   0.25000   0.75000   0.00000   0.37000   0.01140
Cu2   0.00000   0.00000   0.00000   0.13000   0.01350
S   0.69350   0.12280   0.63740   1.00000   0.00960
O1   0.85440   0.59140   0.75790   1.00000   0.01670
O2   0.65990  -0.03170   0.52900   1.00000   0.01770
O3   0.65460   0.65580   0.76240   1.00000   0.01610
O4   0.61630   0.27600   0.52890   1.00000   0.01850
H1   0.32930  -0.08660   0.05900   0.50000   0.05000
H2   0.42470   0.15200   0.05940   0.50000   0.05000
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
K 0.01860 0.01550 0.02100 -0.00010 0.01170 -0.00270
Ow 0.01860 0.01550 0.02100 -0.00010 0.01170 -0.00270
Ca 0.01010 0.00940 0.01330 0.00000 0.00620 0.00000
Cu1 0.01020 0.00940 0.01260 -0.00360 0.00540 -0.00070
Cu2 0.01200 0.01100 0.02000 -0.00300 0.01000 0.01100
S 0.00790 0.01080 0.00810 -0.00170 0.00350 -0.00040
O1 0.01500 0.02200 0.01300 0.00400 0.00800 -0.00200
O2 0.01800 0.01500 0.01600 -0.00300 0.00800 -0.00400
O3 0.00700 0.02200 0.01500 0.00400 0.00400 0.00100
O4 0.01900 0.01800 0.01800 0.00900 0.01000 0.01100