data_global
_chemical_name_mineral 'Roedderite'
loop_
_publ_author_name
'Armbruster T'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 1 
_journal_year 1989
_journal_page_first 715
_journal_page_last 718
_publ_section_title
;
 Crystal chemistry of double-ring silicates:
 structure of roedderite at 100 and 300 K
 T= 300 K
;
_database_code_amcsd 0006361
_chemical_formula_sum 'K.94 Na1.02 Mg4.75 Fe.12 Mn.1 Ti.01 Si12 O30'
_cell_length_a 10.141
_cell_length_b 10.141
_cell_length_c 14.286
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1272.339
_exptl_crystal_density_diffrn      2.624
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-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
KC   0.00000   0.00000   0.00000   0.94000   0.02014
NaB1*   0.33333   0.66667   0.27130   0.46000   0.02406
NaB2*   0.33333   0.66667   0.77130   0.05000   0.02406
MgA   0.33333   0.66667   0.50350   0.95000   0.00887
FeA   0.33333   0.66667   0.50350   0.02400   0.00887
MnA   0.33333   0.66667   0.50350   0.02000   0.00887
TiA   0.33333   0.66667   0.50350   0.00200   0.00887
MgT2   0.49690   0.00000   0.00000   0.95000   0.00861
FeT2   0.49690   0.00000   0.00000   0.02400   0.00861
MnT2   0.49690   0.00000   0.00000   0.02000   0.00861
TiT2   0.49690   0.00000   0.00000   0.00200   0.00861
SiT1   0.23900   0.35350   0.64031   1.00000   0.00552
SiT11  -0.23560  -0.35130   0.63996   1.00000   0.00557
O1   0.14270   0.39940   0.25000   1.00000   0.01545
O11  -0.12170  -0.39160   0.25000   1.00000   0.01545
O2   0.21470   0.27130   0.38620   1.00000   0.01431
O22  -0.22350  -0.28190   0.38070   1.00000   0.01431
O3   0.15880   0.49900   0.42040   1.00000   0.00963
O33  -0.15340  -0.49590   0.42290   1.00000   0.00963
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
KC 0.01870 0.01870 0.02300 0.00940 0.00000 0.00000
NaB1' 0.01400 0.01400 0.04400 0.00700 0.00000 0.00000
MgA 0.00790 0.00790 0.01060 0.00400 0.00000 0.00000
FeA 0.00790 0.00790 0.01060 0.00400 0.00000 0.00000
MnA 0.00790 0.00790 0.01060 0.00400 0.00000 0.00000
TiA 0.00790 0.00790 0.01060 0.00400 0.00000 0.00000
MgT2 0.01080 0.00490 0.00810 0.00240 0.00020 0.00030
FeT2 0.01080 0.00490 0.00810 0.00240 0.00020 0.00030
MnT2 0.01080 0.00490 0.00810 0.00240 0.00020 0.00030
TiT2 0.01080 0.00490 0.00810 0.00240 0.00020 0.00030
SiT1 0.00540 0.00600 0.00560 0.00320 0.00080 0.00090
O1 0.02200 0.01780 0.00580 0.00930 0.00000 0.00000
O2 0.01380 0.01750 0.01740 0.01220 0.00050 0.00040
O3 0.00850 0.00820 0.01150 0.00360 -0.00090 -0.00350