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: tr1
 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3
;
_database_code_amcsd 0007066
_chemical_formula_sum 'K.05 (Fe2.44 Mg2.56) Si12 O30'
_cell_length_a 10.050
_cell_length_b 10.050
_cell_length_c 14.338
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1254.155
_exptl_crystal_density_diffrn      2.694
_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
_atom_site_U_iso_or_equiv
KC   0.00000   0.00000   0.25000   0.05000   0.02000
FeA   0.33333   0.66667   0.25000   0.65000 ?
MgA   0.33333   0.66667   0.25000   0.35000 ?
Mg2   0.50000   0.50000   0.25000   0.62000 ?
Fe2   0.50000   0.50000   0.25000   0.38000 ?
Si1   0.11840   0.35540   0.10850   1.00000 ?
O1   0.13450   0.40190   0.00000   1.00000 ?
O2   0.22770   0.28480   0.13180   1.00000 ?
O3   0.15880   0.50040   0.17390   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
FeA 0.00790 0.00790 0.00710 0.00400 0.00000 0.00000
MgA 0.00790 0.00790 0.00710 0.00400 0.00000 0.00000
Mg2 0.01850 0.01850 0.01020 0.01530 0.00000 0.00000
Fe2 0.01850 0.01850 0.01020 0.01530 0.00000 0.00000
Si1 0.00920 0.01050 0.00820 0.00500 -0.00020 -0.00080
O1 0.02100 0.01800 0.01200 0.00800 0.00000 0.00000
O2 0.01700 0.02100 0.02200 0.01400 0.00100 0.00100
O3 0.01400 0.01400 0.01300 0.00720 -0.00110 -0.00340