data_global
_chemical_name_mineral 'IMA2008-065'
loop_
_publ_author_name
'Ballirano P'
'Bonaccorsi E'
'Merlino S'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 36 
_journal_year 1998
_journal_page_first 1285
_journal_page_last 1292
_publ_section_title
;
 Carbonate groups in davyne: Structural and crystal-chemical considerations
;
_database_code_amcsd 0005578
_chemical_formula_sum 'Si3 Al3 O13.53 Ca1.57 Cl1.134 Na2.43 C.39 S.09'
_cell_length_a 12.6916
_cell_length_b 12.6916
_cell_length_c 5.3333
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 743.977
_exptl_crystal_density_diffrn      2.447
_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
Si   0.32745   0.40795   0.74600   1.00000
Al   0.06911   0.40807   0.74600   1.00000
O1   0.21380   0.42970   0.71700   1.00000
O2   0.09770   0.55570   0.74100   1.00000
O3   0.00300   0.32540   0.01800   1.00000
O4   0.31470   0.33540   0.00100   1.00000
Ca   0.66667   0.33333   0.21800   1.00000
Cl   0.33600   0.65000   0.22100   0.33000
NaM1   0.11790   0.24590   0.28800   0.43000
CaM1   0.11790   0.24590   0.28800   0.10000
NaM2   0.11900   0.23400   0.21900   0.22000
CaM2   0.11900   0.23400   0.21900   0.05000
NaM3   0.15400   0.31600   0.26000   0.16000
CaM3   0.15400   0.31600   0.26000   0.04000
C1   0.00000   0.00000   0.16700   0.29000
OC1   0.11400   0.05900   0.16700   0.29000
C2   0.00000   0.00000   0.38000   0.10000
OC2   0.11800   0.06000   0.38000   0.19000
S   0.00000   0.00000   0.26600   0.09000
OS   0.00000   0.00000   0.98000   0.09000
Cl1   0.01400   0.05900   0.08000   0.04800
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
Si 0.00660 0.00820 0.00970 0.00400 0.00040 0.00060
Al 0.00770 0.00840 0.00950 0.00470 0.00030 0.00040
O1 0.01170 0.02670 0.04370 0.01400 0.00440 0.01080
O2 0.01950 0.01030 0.02250 0.00890 0.00010 0.00000
O3 0.02740 0.02010 0.01930 0.01640 0.01390 0.00850
O4 0.01830 0.02040 0.01600 0.00640 -0.00500 0.00720
Ca 0.01480 0.01480 0.02560 0.00740 0.00000 0.00000
Cl 0.13570 0.11190 0.02110 0.08490 -0.02830 -0.02470
NaM1 0.02090 0.04320 0.03810 0.02220 0.00480 -0.00410
CaM1 0.02090 0.04320 0.03810 0.02220 0.00480 -0.00410
NaM2 0.03370 0.07150 0.03570 0.04230 0.00940 -0.00710
CaM2 0.03370 0.07150 0.03570 0.04230 0.00940 -0.00710
NaM3 0.05490 0.16220 0.03440 0.08400 -0.00460 -0.00660
CaM3 0.05490 0.16220 0.03440 0.08400 -0.00460 -0.00660
OC1 0.02220 0.02760 0.12000 0.01200 -0.00130 -0.01780
OC2 0.02220 0.02760 0.12000 0.01200 -0.00130 -0.01780