data_global
_chemical_name_mineral 'Leonhardite'
loop_
_publ_author_name
'Baur W H'
'Joswig W'
'Fursenko B A'
'Belitsky I A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 9 
_journal_year 1997
_journal_page_first 1173
_journal_page_last 1182
_publ_section_title
;
 Symmetry reduction of the aluminosilicate framework of LAU topology
 by ordering of exchangeable cations: the crystal structure of primary leonhardite
 with a primitive Bravais lattice
;
_database_code_amcsd 0006703
_chemical_formula_sum 'K.795 Na.62 Ca1.276 (Si7.928 Al4.072) O31 H13.94'
_cell_length_a 14.556
_cell_length_b 13.206
_cell_length_c 7.513
_cell_angle_alpha 90
_cell_angle_beta 110.75
_cell_angle_gamma 90
_cell_volume 1350.520
_exptl_crystal_density_diffrn      2.308
_symmetry_space_group_name_H-M 'P 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,-z'
  '1/2+x,-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
K1   0.25000   0.56843   0.00000   0.79500   0.03930
Na11   0.75000   0.08670   0.00000   0.34200   0.19400
Na12   0.68330   0.12190   0.89180   0.13900   0.03000
Ca1   0.51639   0.24748   0.73635   0.63800   0.01900
Si11   0.48790   0.36713   0.14686   0.96200   0.00710
Al11   0.48790   0.36713   0.14686   0.03800   0.00710
Si12   0.48996   0.13338   0.15051   0.96800   0.00720
Al12   0.48996   0.13338   0.15051   0.03200   0.00720
Si21   0.32884   0.13316   0.32172   0.97100   0.00820
Al21   0.32884   0.13316   0.32172   0.02900   0.00820
Si22   0.32755   0.36450   0.31796   0.96900   0.00810
Al22   0.32755   0.36450   0.31796   0.03100   0.00810
Al11   0.38114   0.05784   0.73368   0.95400   0.00820
Si11   0.38114   0.05784   0.73368   0.04600   0.00820
Al12   0.38373   0.44011   0.72875   0.95200   0.00850
Si12   0.38373   0.44011   0.72875   0.04800   0.00850
O1   0.51440   0.25064   0.21690   1.00000   0.01560
O21   0.46730   0.37487   0.92200   1.00000   0.01530
O22   0.46477   0.12368   0.92460   1.00000   0.01530
O31   0.39297   0.12852   0.54610   1.00000   0.01650
O32   0.39619   0.37078   0.54030   1.00000   0.01570
O41   0.39034   0.40191   0.18830   1.00000   0.01670
O42   0.39638   0.09655   0.20200   1.00000   0.01740
O51   0.41977   0.56544   0.73000   1.00000   0.01560
O52   0.58505   0.06826   0.26920   1.00000   0.01620
O6   0.29354   0.24850   0.26400   1.00000   0.01680
O71   0.26227   0.05763   0.73190   1.00000   0.01650
O72   0.26536   0.43752   0.73070   1.00000   0.01610
Wat1   0.61500   0.12130   0.67300   1.00000   0.05250
Wat2   0.63360   0.33750   0.64210   1.00000   0.05030
Wat3   0.66280   0.25140   0.02730   1.00000   0.02900
Wat4   0.75000   0.19320   0.50000   0.97000   0.04820