data_global
_chemical_name_mineral 'Trattnerite'
loop_
_publ_author_name
'Postl W'
'Walter F'
'Ettinger K'
'Hauzenberger C'
'Bojar H P'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 16 
_journal_year 2004
_journal_page_first 375
_journal_page_last 380
_publ_section_title
;
 Trattnerite, (Fe,Mg)2(Mg,Fe)3[Si12O30], a new mineral of the milarite group:
 mineral data and crystal structure
 Sample: tr2
 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3
;
_database_code_amcsd 0007067
_chemical_formula_sum 'K.12 (Fe2.47 Mg2.53) Si12 O30'
_cell_length_a 10.065
_cell_length_b 10.065
_cell_length_c 14.341
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1258.165
_exptl_crystal_density_diffrn      2.695
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,1/2+z'
  'x-y,-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
KC   0.00000   0.00000   0.25000   0.12000
FeA   0.33333   0.66667   0.25000   0.62000
MgA   0.33333   0.66667   0.25000   0.38000
Mg2   0.50000   0.50000   0.25000   0.59000
Fe2   0.50000   0.50000   0.25000   0.41000
Si1   0.11856   0.35553   0.10866   1.00000
O1   0.13390   0.40090   0.00000   1.00000
O2   0.22730   0.28420   0.13230   1.00000
O3   0.15950   0.50120   0.17370   1.00000
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 0.01900 0.01900 0.01500 0.00900 0.00000 0.00000
FeA 0.00750 0.00750 0.00650 0.00380 0.00000 0.00000
MgA 0.00750 0.00750 0.00650 0.00380 0.00000 0.00000
Mg2 0.01450 0.01450 0.00810 0.01040 0.00000 0.00000
Fe2 0.01450 0.01450 0.00810 0.01040 0.00000 0.00000
Si1 0.01010 0.01080 0.00710 0.00520 0.00000 -0.00050
O1 0.01600 0.01500 0.01000 0.00700 0.00000 0.00000
O2 0.01630 0.01700 0.01550 0.01050 0.00070 0.00020
O3 0.01390 0.01330 0.01040 0.00770 -0.00150 -0.00250