data_global
_chemical_name_mineral 'Microsommite'
loop_
_publ_author_name
'Bonaccorsi E'
'Merlino S'
'Pasero M'
'Macedonio G'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 28 
_journal_year 2001
_journal_page_first 509
_journal_page_last 522
_publ_section_title
;
 Microsommite: crystal chemistry, phase transitions,
 Ising model and Monte Carlo simulations
;
_database_code_amcsd 0008599
_chemical_formula_sum 'K3.36 Na5.64 Ca3 S1.5 O42 Al9 Si9 Cl3'
_cell_length_a 22.161
_cell_length_b 22.161
_cell_length_c 5.358
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2278.830
_exptl_crystal_density_diffrn      2.482
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+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
K1   0.77770   0.33500   0.82690   0.56000   0.04760
Na1   0.77770   0.33500   0.82690   0.44000   0.04760
K2   0.10840   0.11000   0.32900   0.56000   0.03200
Na2   0.15360   0.15590   0.33100   0.44000   0.01400
Na1   0.81990   0.48900   0.32900   1.00000   0.03910
Ca  -0.00090   0.33227   0.27350   1.00000   0.01200
S1   0.66667   0.33333   0.32800   1.00000   0.05300
OA1   0.63800   0.31200   0.00800   0.20000   0.09200
OA1b   0.64000   0.36600   0.55000   0.13300   0.09200
OB1   0.60800   0.33300   0.44400   0.60000   0.09200
OB1b   0.61100   0.33400   0.19400   0.40000   0.09200
S2   0.00000   0.00000   0.32400   0.50000   0.02400
OA2   0.05200   0.01900   0.05000   0.16700   0.06400
OB2a   0.05600   0.05700   0.25300   0.28000   0.06400
OB2b   0.06400   0.03800   0.52300   0.22000   0.06400
Al1   0.90969   0.15941   0.30550   1.00000   0.00520
Al2   0.91586   0.42223   0.30480   1.00000   0.00690
Al3   0.82743   0.58464   0.80680   1.00000   0.00740
Si1   0.83011   0.25078   0.30900   1.00000   0.00850
Si2   0.91379   0.49794   0.80260   1.00000   0.00540
Si3   0.91813   0.75445   0.80430   1.00000   0.00480
Cl1   0.02030   0.34710   0.78500   0.33333   0.04000
Cl2  -0.00040   0.34230   0.77000   0.33333   0.04000
Cl3   0.00260   0.31910   0.77200   0.33333   0.04000
O1   0.87900   0.54790   0.76770   1.00000   0.01120
O2   0.00130   0.78730   0.77400   1.00000   0.01600
O3   0.87880   0.33190   0.27060   1.00000   0.01600
O4   0.88870   0.67230   0.79700   1.00000   0.01300
O5  -0.00370   0.55150   0.79800   1.00000   0.01400
O6   0.88370   0.22160   0.29900   1.00000   0.01600
O7   0.77390   0.22060   0.08300   1.00000   0.02000
O8   0.88630   0.44300   0.57620   1.00000   0.01700
O9   0.89260   0.11280   0.58200   1.00000   0.01000
O10   0.88790   0.45510   0.06200   1.00000   0.01200
O11   0.87840   0.09750   0.06700   1.00000   0.01300
O12   0.78600   0.23180   0.56200   1.00000   0.01500