data_global
_chemical_name_mineral 'Microsommite'
loop_
_publ_author_name
'Bonaccorsi E'
'Comodi P'
'Merlino S'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 22 
_journal_year 1995
_journal_page_first 367
_journal_page_last 374
_publ_section_title
;
 Thermal behaviour of davyne-group minerals
 Sample: T = 943 K
;
_database_code_amcsd 0007926
_chemical_formula_sum 'Ca Cl1.12 Na2.01 K.99 S.44 O13.5 Si3 Al3'
_cell_length_a 12.871
_cell_length_b 12.871
_cell_length_c 5.371
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 770.567
_exptl_crystal_density_diffrn      2.414
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+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
Ca   0.33333   0.66667   0.75000   1.00000   0.03600
Cl   0.30300   0.62800   0.25000   0.33333   0.09700
Na   0.15800   0.31700   0.25000   0.50000   0.07700
K   0.23100   0.11900   0.75000   0.33000   0.10600
Na   0.23100   0.11900   0.75000   0.17000   0.10600
S1   0.00000   0.00000   0.25000   0.44000   0.09100
OA   0.00000   0.00000   0.00000   0.15000   0.10000
OB   0.06030   0.09850   0.10610   0.18000   0.12000
OC   0.03580   0.12240   0.25000   0.09000   0.10000
Cl*   0.02970  -0.82800   0.88180   0.02000   0.08000
Si   0.32980   0.41240   0.75000   1.00000   0.01600
Al   0.07150   0.41220   0.75000   1.00000   0.01700
O1   0.20960   0.42190   0.75000   1.00000   0.03500
O2   0.10850   0.56150   0.75000   1.00000   0.03500
O3  -0.00830   0.33120   1.00900   1.00000   0.03500