data_5000231
_chemical_name_systematic
;
Aluminium calcium potassium sodium silicate carbonate fluoride
hydroxide hydrate *
;
_chemical_name_mineral             'Carletonite'
_chemical_formula_analytical
;
K.74 Na3.56 Ca3.74 Mg.03 Si7.89 Al.11 O18 (C O3)3.65 (F.41 (O H).74)
(H2 O)2.05
;
_chemical_formula_sum
;
H4.03 Al.11 Ca3.76 F.41 K.882 Na3.65 O31.51 Si7.75
;
_publ_section_title
;
The crystal structure of Carletonite, K Na4 Ca4 Si8 O18 (C O3)4 F.5 (O
H).5) H2 O, a double-sheet silicate
;
_publ_author_name                  'Chao, G Y'
_journal_name_full                 'American Mineralogist'
_journal_volume                    57
_journal_year                      1972
_journal_page_first                765
_journal_page_last                 778
_cell_length_a                     13.178(3)
_cell_length_b                     13.178
_cell_length_c                     16.69499(400)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2899.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.45(1)
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Si4+   4.000
  Al3+   3.000
  Ca2+   2.000
  K1+    1.000
  Na1+   1.000
  C4+    4.000
  O2-   -2.000
  F1-   -1.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Si1   Si4+  16 l 0.0731(1) 0.2644(1) 0.4077(1) 0.965(6)  0 d
  Si2   Si4+  16 l 0.2162(1) 0.1189(1) 0.3077(1) 0.972(6)  0 d
  Al1   Al3+  16 l 0.2162(1) 0.1189(1) 0.3077(1) 0.028(6)  0 d
  Ca1   Ca2+  16 l 0.0604(1) 0.1773(1) 0.1416 0.940(4)  0 d
  K1    K1+    4 f 0.5 0. 0.2962(1) 0.882(8)  0 d
  Na1   Na1+   4 e 0. 0. 0.2754(2) 0.923(14)  0 d
  Na2   Na1+   8 k 0.1399(3) 0.6399(3) 0.1424(2) 0.905(11)  0 d
  Na3   Na1+   4 g 0.2227(4) 0.2773(4) 0. 0.925(14)  0 d
  C1    C4+    8 i 0.2127(5) 0.0572(5) 0. 1.  0 d
  C2    C4+    8 k 0.1197(7) 0.3803(7) 0.1674(4) 1.  0 d
  O1    O2-   16 l 0.1475(2) 0.1807(2) 0.3722(2) 1.014(10)  0 d
  O2    O2-   16 l 0.2718(2) 0.0308(2) 0.3559(2) 1.004  0 d
  O3    O2-   16 l 0.1517(2) 0.0783(2) 0.2357(2) 0.991(10)  0 d
  O4    O2-    8 k 0.3072(4) 0.1928(4) 0.2776(2) 1.019  0 d
  O5    O2-    8 k 0.1251(5) 0.3749(5) 0.4020(3) 1.005(15)  0 d
  O6    O2-    8 j 0.0509(3) 0.2358(3) 0.5 1.025(15)  0 d
  O7    O2-   16 l 0.2110(2) 0.1046(2) 0.0674(2) 0.97(1)  0 d
  O8    O2-    8 k 0.1834(5) 0.3166(5) 0.1360(3) 0.984(15)  0 d
  O9    O2-    8 i 0.0389(3) 0.2146(4) 0. 0.969(16)  0 d
  O10   O2-   16 l 0.0306(2) 0.3497(2) 0.1825(2) 0.913(10)  0 d
  O11   O2-    4 e 0. 0. 0.4157(6) 0.791(23)  2 d
  O12   O2-    4 g 0.4452(30) 0.0548(30) 0. 0.554(29)  2 d
  F1    F1-    4 e 0. 0. 0.1179(3) 0.41  0 d
  O13   O2-    4 e 0. 0. 0.1179(3) 0.59  1 d
  H1    H1+    4 ? -1. -1. -1. 4.03  0 dum
_refine_ls_R_factor_all            0.0368